2-fluoro-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase ID: 579690
• Molecular Formular: C15H12FN3O
• Molecular Mass: 269.2736832
• Monoisotopic Mass: 269.09644024
• SMILES: c1(c(c2c3c(n(cc3)C)ncc2)cccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H12FN3O/c1-19-8-6-11-9(5-7-18-15(11)19)10-3-2-4-12(16)13(10)14(17)20/h2-8H,1H3,(H2,17,20)
• InChIKey: QOKFGHHFVPADET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC Traditional name: 2-fluoro-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}benzamide
• Synonyms: 2-fluoro-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0763385
• LogD (pH = 7.4): 2.085918
• Log P: 2.0860412
• Molar Refractivity: 74.2679 cm^3
• Polarizability: 29.168278 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -3.02
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2