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

• ChemBase ID: 534830
• Molecular Formular: C28H27F2N5O3
• Molecular Mass: 519.5424864
• Monoisotopic Mass: 519.20819619
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1cc(cc(c1)F)F)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)18-5-4-6-18)23-14-22(32-15-17-11-19(29)13-20(30)12-17)16-33-26(23)35(25)10-8-21-7-2-3-9-31-21/h2-3,7,9,11-14,16,18,32H,4-6,8,10,15H2,1H3,(H,34,36)
• InChIKey: JIEOUGMSIIKYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-{[(3,5-difluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-{[(3,5-difluorophenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(3,5-difluorobenzyl)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): 4.542785
• LogD (pH = 7.4): 4.7847314
• Log P: 4.788967
• Molar Refractivity: 140.475 cm^3
• Polarizability: 52.243988 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: 4.83
• LOG S: -8.71
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9