N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

• ChemBase ID: 313140
• Molecular Formular: C27H18F4N4O3S
• Molecular Mass: 554.5154328
• Monoisotopic Mass: 554.10357434
• SMILES: c12c(c(c(cc1)Oc1cc(c(cc1)F)NC(=O)Cc1cccc(c1)C(F)(F)F)C#N)sc(n2)NC(=O)C1CC1
• Canonical SMILES: N#Cc1c(ccc2c1sc(n2)NC(=O)C1CC1)Oc1ccc(c(c1)NC(=O)Cc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
• InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• Synonyms: TAK-632

Database IDs

• CAS Number: 1228591-30-7

CALCULATED PROPERTIES

• Acid pKa: 10.647057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.2642093
• LogD (pH = 7.4): 6.263979
• Log P: 6.264212
• Molar Refractivity: 136.6016 cm^3
• Polarizability: 50.91175 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Raf

Product Information

• Salt Data: Free Base