N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 4550
• Molecular Formular: C25H16F2N4O3
• Molecular Mass: 458.4163464
• Monoisotopic Mass: 458.11904683
• SMILES: c1(cc(ccc1Oc1c2cc[nH]c2ncc1)NC(=O)c1c(=O)n(ccc1)c1ccc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
• InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• Synonyms: 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• PubChem SID: 160967982; 99443367
• PubChem CID: 21081761

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8422377
• LogD (pH = 7.4): 3.952633
• Log P: 3.9542842
• Molar Refractivity: 122.627 cm^3
• Polarizability: 45.483498 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.31
• LOG S: -5.42
• Solubility (Water): 1.73e-03 g/l

DETAILS

DrugBank - DB06896

Drug information: experimental