methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 493211
• Molecular Formular: C26H24ClFN4O3
• Molecular Mass: 494.9451632
• Monoisotopic Mass: 494.15209655
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(F)cccc1Cl)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H24ClFN4O3/c1-32-24(26(34)35-2)23(31-22(33)12-11-16-7-4-3-5-8-16)18-13-17(14-30-25(18)32)29-15-19-20(27)9-6-10-21(19)28/h3-10,13-14,29H,11-12,15H2,1-2H3,(H,31,33)
• InChIKey: SMLPQPYYXPZTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.47096
• LogD (pH = 7.4): 5.4794154
• Log P: 5.4795685
• Molar Refractivity: 135.7532 cm^3
• Polarizability: 50.607323 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.98
• LOG S: -8.66
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8