methyl 3-cyclobutaneamido-5-{[(4-fluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 506914
• Molecular Formular: C28H28FN5O3
• Molecular Mass: 501.5520232
• Monoisotopic Mass: 501.217618
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1ccc(F)cc1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1ccc(cc1)F
• InChI: InChI=1S/C28H28FN5O3/c1-37-28(36)25-24(33-27(35)19-5-4-6-19)23-15-22(31-16-18-8-10-20(29)11-9-18)17-32-26(23)34(25)14-12-21-7-2-3-13-30-21/h2-3,7-11,13,15,17,19,31H,4-6,12,14,16H2,1H3,(H,33,35)
• InChIKey: IISGREBXPMUPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-{[(4-fluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-{[(4-fluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(4-fluorobenzyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3018875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4000616
• LogD (pH = 7.4): 4.642029
• Log P: 4.6462655
• Molar Refractivity: 140.2586 cm^3
• Polarizability: 52.541676 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.68
• LOG S: -8.34
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9