Vemurafenib

C23H18ClF2N3O3SCAS 1029872-54-5489.92 g/mol

Open in Covalent MOL file
SOONHFONHNClF
Aryl halideKetoneSulfonamide

Properties

Molecular formula
C23H18ClF2N3O3S
Molar mass
489.92 g/mol
Exact mass
489.0725 Da
Melting point
272 °C
logP
5.54Crippen estimate
Polar surface area
91.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7

Hazards

Warning
Environmental Hazard (GHS09)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
1029872-54-5
SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey
GPXBXXGIAQBQNI-UHFFFAOYSA-N
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)

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Names and synonyms

8 names
  • 1-Propanesulfonamide, N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-
  • N-[3-[[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide
  • Ro 51-85426
  • RG 7204
  • PLX 4032
  • Zelboraf
  • Propane-1-sulfonic acid [3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]amide
  • RO 5185426

Work with Vemurafenib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Vemurafenib918504-65-1

Similar compounds

N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide918505-84-787 % similar 2,6-Difluoro-3-[(propylsulfonyl)amino]benzoic acid1103234-56-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook