2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

• ChemBase ID: 831902
• Molecular Formular: C15H11FN4
• Molecular Mass: 266.2730432
• Monoisotopic Mass: 266.09677459
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C#N)c(cc1)F)NC
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C15H11FN4/c1-18-14-7-12(11-4-5-19-15(11)20-14)9-2-3-13(16)10(6-9)8-17/h2-7H,1H3,(H2,18,19,20)
• InChIKey: OMMIEOBJOAMXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• IUPAC Traditional name: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• Synonyms: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2348635
• LogD (pH = 7.4): 2.9111438
• Log P: 2.9350567
• Molar Refractivity: 76.5217 cm^3
• Polarizability: 29.38087 Å^3
• Polar Surface Area: 64.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.98
• Polar Surface Area: 64.5 Å^2
• Rotatable Bonds: 2