4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 187607
• Molecular Formular: C21H20FN3O4
• Molecular Mass: 397.3996032
• Monoisotopic Mass: 397.14378436
• SMILES: c12c(nc[nH]2)CC(NC1c1cc(c(cc1)OC)COc1c(F)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccccc1F)C1NC(Cc2c1[nH]cn2)C(=O)O
• InChI: InChI=1S/C21H20FN3O4/c1-28-17-7-6-12(8-13(17)10-29-18-5-3-2-4-14(18)22)19-20-15(23-11-24-20)9-16(25-19)21(26)27/h2-8,11,16,19,25H,9-10H2,1H3,(H,23,24)(H,26,27)
• InChIKey: DSBIRTBUTMGDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 164243517
• PubChem CID: 3747220

CALCULATED PROPERTIES

• Acid pKa: 0.948814
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.18071713
• LogD (pH = 7.4): -0.066210985
• Log P: 0.021925176
• Molar Refractivity: 102.7382 cm^3
• Polarizability: 39.738167 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (1:1)
• Classification: Rare Derivatives of Natural Compounds