Vemurafenib

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CAS Number

918504-65-1

Synonyms

N- (3- (5- (4-chlorophenyl) -1H-pyrrolo[2,3-b]pyridine-3-carbonyl) -2,4-difluorophenyl) propane-1-sulfonamide; N-[3-[[5- (4-Chlorophenyl) -1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide; PLX 4032; RG 7204; Ro 51-85426

Molecular Formula

C23H18ClF2N3O3S

Molecular Weight

489.93

API Name

Vemurafenib

Chemical Information

Vemurafenib

Vemurafenib is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a sulfonamide, a difluorobenzene, a pyrrolopyridine, an aromatic ketone and a member of monochlorobenzenes.

CAS Number	918504-65-1
PubChem CID	42611257
IUPAC Name	N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
Molecular Formula	C23H18ClF2N3O3S
Molecular Weight	489.9
XLogP	5
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	33
Formal Charge	0
Complexity	790

SMILES

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F

InChI

InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

InChIKey

GPXBXXGIAQBQNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 918504-65-1

CID: 42611257

Formula: C23H18ClF2N3O3S

MW: 489.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	489.9
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	489.0725466
Monoisotopic Mass	489.0725466
Topological Polar Surface Area	100 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	790
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

Alternative Products

Catalog	Name
RM-V051300-01	Vemurafenib
CS-O-10695	Deschlorophenyl Vemurafenib
HY-12057S-01	Vemurafenib-d5
C07670-1g	Vemurafenib (PLX4032)
HY-12057R-01	Vemurafenib (Standard)
HY-12057S1	Vemurafenib-d7
MBS386052-01	PLX4032 (Vemurafenib)

Vemurafenib

Chemical Information

Alternative Products

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