4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

• ChemBase ID: 796400
• Molecular Formular: C21H15ClF4N4O3
• Molecular Mass: 482.8154128
• Monoisotopic Mass: 482.07688092
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=Nc3ccc(Cl)c(c3)C(F)(F)F)O)c(F)c2)ccn1
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=Nc1ccc(c(c1)C(F)(F)F)Cl)O
• InChI: InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
• InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: regorafenib
• Synonyms: Regorafenib

Database IDs

• CAS Number: 755037-03-7

CALCULATED PROPERTIES

• Acid pKa: -7.910157
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.100874
• LogD (pH = 7.4): 4.1010966
• Log P: 4.101098
• Molar Refractivity: 115.4898 cm^3
• Polarizability: 41.073776 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%