Entrectinib

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CAS Number

1108743-60-7

Synonyms

N-[5-[ (3,5-Difluorophenyl) methyl]-1H-indazol-3-yl]-4- (4-methyl-1-piperazinyl) -2-[ (tetrahydro-2H-pyran-4-yl) amino]benzamide; RXDX 101

Molecular Formula

C31H34F2N6O2

Molecular Weight

560.64

API Name

Entrectinib

Chemical Information

Entrectinib

Entrectinib is a member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. It has a role as an antibacterial agent, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer. It is a secondary carboxamide, a member of benzamides, a difluorobenzene, a member of indazoles, a N-methylpiperazine, a member of oxanes and a secondary amino compound.

CAS Number	1108743-60-7
PubChem CID	25141092
IUPAC Name	N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
Molecular Formula	C31H34F2N6O2
Molecular Weight	560.6
XLogP	5.7
Topological Polar Surface Area	85.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	41
Formal Charge	0
Complexity	846

SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6

InChI

InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

InChIKey

HAYYBYPASCDWEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1108743-60-7

CID: 25141092

Formula: C31H34F2N6O2

MW: 560.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	560.6
XLogP3	5.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	560.27113067
Monoisotopic Mass	560.27113067
Topological Polar Surface Area	85.5 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	846
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
S7998-5mg	Entrectinib

Entrectinib

Chemical Information

Alternative Products

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