N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

• ChemBase ID: 312749
• Molecular Formular: C23H20F3N5O2S2
• Molecular Mass: 519.5624096
• Monoisotopic Mass: 519.10105157
• SMILES: c1(c(cccc1F)F)S(=O)(=O)Nc1c(c(ccc1)c1nc(sc1c1nc(ncc1)N)C(C)(C)C)F
• Canonical SMILES: Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
• InChI: InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
• InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
• Synonyms: Dabrafenib (GSK2118436)

Database IDs

• CAS Number: 1195765-45-7

CALCULATED PROPERTIES

• Acid pKa: 7.156412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.450163
• LogD (pH = 7.4): 5.099027
• Log P: 5.459618
• Molar Refractivity: 127.5141 cm^3
• Polarizability: 50.579258 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Raf

Product Information

• Salt Data: Free Base