2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase ID: 5364
• Molecular Formular: C18H14FN3O
• Molecular Mass: 307.3216632
• Monoisotopic Mass: 307.1120903
• SMILES: N1CCc2c(cc(c3cc(c4ccccc4F)ncc3)[nH]2)C1=O
• Canonical SMILES: Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O
• InChI: InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
• InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• Synonyms: 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

Database IDs

• PubChem SID: 160968793; 99444199
• PubChem CID: 11992146

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3792186
• LogD (pH = 7.4): 2.3838954
• Log P: 2.3839662
• Molar Refractivity: 85.9268 cm^3
• Polarizability: 34.479126 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -3.98
• Solubility (Water): 3.24e-02 g/l

DETAILS

DrugBank - DB07728

Drug information: experimental