Organofluorine / Alfa Chemistry
Vemurafenib

Vemurafenib

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Vemurafenib

Description: Vemurafenib / PLX4032 / RG7204 is a novel and potent inhibitor of B-RafV600E with IC50 of 31 nM in cell-free assay. 10-fold selective for B-RafV600E over wild-type B-Raf in enzymatic assays and the cellular

Catalog OFC918504651
CAS 918504-65-1
Category Fluorinated APIs
Synonyms PLX4032
Purity >98%
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Other Identifiers Chemical Data Computational Chemistry
IUPAC Name N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
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)
InChI Key GPXBXXGIAQBQNI-UHFFFAOYSA-N
Isomeric 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
EC Number 850-250-7
Molecular Formula C23H18ClF2N3O3S
Molecular Weight 489.92
Appearance White to off-white solid powder
XLogP3-AA 5
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 7
Exact Mass 489.0725466 g/mol
Monoisotopic Mass 489.0725466 g/mol
Topological Polar Surface Area 100Ų
Heavy Atom Count 33
Formal Charge 0
Complexity 790

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