N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 5847
• Molecular Formular: C24H18F3N5O
• Molecular Mass: 449.4278296
• Monoisotopic Mass: 449.14634488
• SMILES: c1(cc(c(cc1)C)Nc1c(cccn1)c1ccncn1)NC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C
• InChI: InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
• InChIKey: NESXBRNDMQUVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

Database IDs

• PubChem SID: 160969274; 99444692
• PubChem CID: 16040281

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.515788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.325387
• LogD (pH = 7.4): 5.3819
• Log P: 5.3826766
• Molar Refractivity: 120.6777 cm^3
• Polarizability: 44.635376 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.19
• LOG S: -5.38
• Solubility (Water): 1.88e-03 g/l

DETAILS

DrugBank - DB08221

Drug information: experimental