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Screening compounds

Boditrectinib

Also known as (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one, (R,E)-3-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-one, CHC 2014

CAS 1940165-80-9Formula C23H24F2N6OMolar mass 438.48 g/mol
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Boditrectinib chemical structure, C23H24F2N6O, CAS 1940165-80-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1940165-80-9
Formula
C23H24F2N6O
Molar mass
438.48 g/mol
HS code
293359
Category
Screening compounds

What is Boditrectinib?

Plain description, key identifiers and synonyms

Boditrectinib is an orally bioavailable, selective pan-tropomyosin-related-kinase (tyrosine receptor kinase, TRK) inhibitor, with potential antineoplastic activity. Upon oral administration, boditrectinib specifically targets and binds to TRK, TRK mutations and fusion proteins containing sequences from neurotrophic tyrosine receptor kinase (NTRK) types 1 (NTRK1, TrkA), 2 (NTRK2, TrkB), and 3 (NTRK3, TrkC). This inhibits neurotrophin-TRK interaction and TRK activation, thereby preventing the activation of downstream signaling pathways and resulting in both the induction of cellular apoptosis and the inhibition of cell growth in tumors that overexpress TRK and/or express NTRK fusion proteins. TRK, a family of receptor tyrosine kinases (RTKs) activated by neurotrophins, is encoded by NTRK family genes. The expression of either mutated forms of, or fusion proteins involving, NTRK family members results in uncontrolled TRK signaling, which plays an important role in tumor cell growth, survival, invasion and treatment resistance.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
CAS number
1940165-80-9
Molecular formula
C23H24F2N6O
UNII
M359MC7QGE
InChIKey
BQFYCHBYISNPFW-SQZHUTIHSA-N
InChI
InChI=1S/C23H24F2N6O/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2/b6-3+/t20-/m1/s1
Canonical SMILES
O=C(C=Cc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCNCC1
Isomeric SMILES
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)/C=C/C(=O)N4CCNCC4)C5=C(C=CC(=C5)F)F

Synonyms

  • (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
  • (R,E)-3-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-one
  • CHC 2014
  • NOV 1601
  • HL 5101
  • Chemical Compound 50
  • (2E)-3-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-1-(piperazin-1-yl)prop-2-en-1-one
  • 2-Propen-1-one, 3-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(1-piperazinyl)-, (2E)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
438.48 g/molcalc.
Exact mass
438.198 Dacalc.
LogP (octanol/water)
2.79calc.
Topological polar surface area
65.77 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
4calc.
Heavy atoms
32calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1cnn2ccc(N3CCCC3c3ccccc3)nc12)N1CCNCC1

O=C(C=Cc1cnn2ccc(N3CCCC3c3ccccc3)nc12)N1CCNCC1

5 rings, 30 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Boditrectinib suppliers

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Boditrectinib price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • antineoplastic agent
  • pharmaceutical

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Boditrectinib is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Boditrectinib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Boditrectinib, based on the data on this page

What is Boditrectinib?

Boditrectinib is an orally bioavailable, selective pan-tropomyosin-related-kinase (tyrosine receptor kinase, TRK) inhibitor, with potential antineoplastic activity.

What is the CAS number of Boditrectinib?

The CAS registry number of Boditrectinib is 1940165-80-9.

What is the molecular formula and weight of Boditrectinib?

The molecular formula of Boditrectinib is C23H24F2N6O and its molar mass is 438.48 g/mol.

What is Boditrectinib used for?

Known uses and roles of Boditrectinib include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent and pharmaceutical.

Is Boditrectinib hazardous?

No GHS hazard classification for Boditrectinib is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Boditrectinib?

Boditrectinib is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Boditrectinib?

Post a free request on CompoundList and suppliers of Boditrectinib will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Boditrectinib?

Suppliers quote Boditrectinib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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