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

• ChemBase ID: 499222
• Molecular Formular: C28H27F2N5O3
• Molecular Mass: 519.5424864
• Monoisotopic Mass: 519.20819619
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1c(c(F)ccc1)F)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cccc(c1F)F
• InChI: InChI=1S/C28H27F2N5O3/c1-38-28(37)25-24(34-27(36)17-6-4-7-17)21-14-20(32-15-18-8-5-10-22(29)23(18)30)16-33-26(21)35(25)13-11-19-9-2-3-12-31-19/h2-3,5,8-10,12,14,16-17,32H,4,6-7,11,13,15H2,1H3,(H,34,36)
• InChIKey: ZJJCQQBCACCNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5430865
• LogD (pH = 7.4): 4.784735
• Log P: 4.788967
• Molar Refractivity: 140.475 cm^3
• Polarizability: 52.24174 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: 4.76
• LOG S: -9.37
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9