N'1-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 312785
• Molecular Formular: C33H37F2N7O4
• Molecular Mass: 633.6881864
• Monoisotopic Mass: 633.28750914
• SMILES: c1c(ccc(c1F)NC(=O)C1(C(=O)Nc2ccc(cc2)F)CC1)Oc1cc(ncc1)NC(=O)N1CCC(CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(CC1)C(=O)Nc1nccc(c1)Oc1ccc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
• InChIKey: UQRCJCNVNUFYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[2-fluoro-4-({2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonylamino]pyridin-4-yl}oxy)phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• Synonyms: E7050; Golvatinib (E7050)

Database IDs

• CAS Number: 928037-13-2

CALCULATED PROPERTIES

• Acid pKa: 11.375763
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.49437743
• LogD (pH = 7.4): 2.2777705
• Log P: 3.5606802
• Molar Refractivity: 172.4802 cm^3
• Polarizability: 63.812157 Å^3
• Polar Surface Area: 119.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: c-Met, VEGFR

Product Information

• Salt Data: Free Base