(1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide

• ChemBase ID: 5653
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(c2cc(NC(=O)[C@H]3CC[C@@H](CC3)OC)ncc2)cc(Nc2ccc(cc2)F)ncc1
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)C(=O)Nc1nccc(c1)c1ccnc(c1)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
• InChIKey: ACGBFWCBVIXTPZ-OQIWPSSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide
• Synonyms: N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE

Database IDs

• PubChem SID: 160969080; 99444496
• PubChem CID: 10364826

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3885956
• LogD (pH = 7.4): 4.5615582
• Log P: 4.5642896
• Molar Refractivity: 118.6959 cm^3
• Polarizability: 45.751457 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.4
• LOG S: -5.1
• Solubility (Water): 3.34e-03 g/l

DETAILS

DrugBank - DB08025

Drug information: experimental