3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-ol

• ChemBase ID: 1950
• Molecular Formular: C18H12FN3O
• Molecular Mass: 305.3057832
• Monoisotopic Mass: 305.09644024
• SMILES: On1c2cccnc2c(c2ccc(F)cc2)c1c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)c1c(c2ccncc2)n(c2c1nccc2)O
• InChI: InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H
• InChIKey: ZSMYZLKEZDYVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-ol
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-(pyridin-4-yl)pyrrolo[3,2-b]pyridin-1-ol
• Synonyms: 3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine

Database IDs

• PubChem SID: 160965405; 46505327
• PubChem CID: 5288238

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.258105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6491733
• LogD (pH = 7.4): 2.7064726
• Log P: 2.707362
• Molar Refractivity: 86.0003 cm^3
• Polarizability: 35.97556 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -4.55
• Solubility (Water): 8.65e-03 g/l

DETAILS

DrugBank - DB02195

Drug information: experimental