2-{[4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid

• ChemBase ID: 223579
• Molecular Formular: C20H17BrN4O3
• Molecular Mass: 441.27798
• Monoisotopic Mass: 440.04840242
• SMILES: N1(C(=O)Nc2c(C(=O)O)cccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C20H17BrN4O3/c21-13-7-5-12(6-8-13)18-17-16(22-11-23-17)9-10-25(18)20(28)24-15-4-2-1-3-14(15)19(26)27/h1-8,11,18H,9-10H2,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: AMYBAVSRXPTBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoic acid

Database IDs

• PubChem SID: 164279489
• PubChem CID: 49652335

CALCULATED PROPERTIES

• Acid pKa: 3.5293212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4259171
• LogD (pH = 7.4): 1.2537183
• Log P: 2.49352
• Molar Refractivity: 108.7296 cm^3
• Polarizability: 40.45623 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds