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

• ChemBase ID: 472783
• Molecular Formular: C20H20F2N4O4
• Molecular Mass: 418.3940064
• Monoisotopic Mass: 418.14526158
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(F)ccc1)F)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cccc(c3F)F)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C20H20F2N4O4/c1-26-18(20(28)30-3)17(25-15(27)10-29-2)13-7-12(9-24-19(13)26)23-8-11-5-4-6-14(21)16(11)22/h4-7,9,23H,8,10H2,1-3H3,(H,25,27)
• InChIKey: JSASDHNJYTXLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,3-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,3-difluorophenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,3-difluorobenzyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5564651
• LogD (pH = 7.4): 2.5649052
• Log P: 2.5651956
• Molar Refractivity: 108.2953 cm^3
• Polarizability: 39.620037 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -6.65
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6