methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 447367
• Molecular Formular: C26H25F2N5O3
• Molecular Mass: 493.5052064
• Monoisotopic Mass: 493.19254613
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(cc(cc1)F)F)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C26H25F2N5O3/c1-15(2)14-33-23(26(35)36-3)22(32-25(34)17-5-4-8-29-11-17)20-10-19(13-31-24(20)33)30-12-16-6-7-18(27)9-21(16)28/h4-11,13,15,30H,12,14H2,1-3H3,(H,32,34)
• InChIKey: AICSPBVQEXOQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,4-difluorobenzyl)amino]-1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.608136
• LogD (pH = 7.4): 4.619969
• Log P: 4.6201224
• Molar Refractivity: 134.0997 cm^3
• Polarizability: 49.34772 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.97
• LOG S: -7.55
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7