3-{2-[(2-methyl-5-{[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate

• ChemBase ID: 175012
• Molecular Formular: C28H22F3N7O2
• Molecular Mass: 545.5151896
• Monoisotopic Mass: 545.17870764
• SMILES: c1c(cc(c(c1)C)Nc1nccc(n1)c1c[n+](ccc1)[O-])C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F
• Canonical SMILES: Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2ccc[n+](c2)[O-])C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C28H22F3N7O2/c1-17-5-6-19(10-25(17)36-27-32-8-7-24(35-27)20-4-3-9-38(40)15-20)26(39)34-22-11-21(28(29,30)31)12-23(13-22)37-14-18(2)33-16-37/h3-16H,1-2H3,(H,34,39)(H,32,35,36)
• InChIKey: OGMQYIIDZDUGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methyl-5-{[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{2-[(2-methyl-5-{[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate
• Synonyms: 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl-N-oxide)-2-pyrimidinyl]amino]benzamide; Nilotinib N-Oxide

Database IDs

• CAS Number: 1246817-85-5
• PubChem SID: 164230922
• PubChem CID: 71750948

CALCULATED PROPERTIES

• Acid pKa: 11.862823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0810041
• LogD (pH = 7.4): 2.829221
• Log P: 2.8609
• Molar Refractivity: 156.5396 cm^3
• Polarizability: 53.97273 Å^3
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N465310

A metabolite of Nilotinib (N465300).