2-{[4-(3,5-difluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 501851
• Molecular Formular: C16H15F2N3O2
• Molecular Mass: 319.3060064
• Monoisotopic Mass: 319.11323318
• SMILES: c12nc(cc(c3cc(c(c(c3)F)OC)F)c1cc[nH]2)NCCO
• Canonical SMILES: OCCNc1cc(c2cc(F)c(c(c2)F)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15F2N3O2/c1-23-15-12(17)6-9(7-13(15)18)11-8-14(19-4-5-22)21-16-10(11)2-3-20-16/h2-3,6-8,22H,4-5H2,1H3,(H2,19,20,21)
• InChIKey: ICNGHYXWOUTWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3,5-difluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(3,5-difluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(3,5-difluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7904068
• LogD (pH = 7.4): 2.3574498
• Log P: 2.373889
• Molar Refractivity: 83.772 cm^3
• Polarizability: 32.20601 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.23
• LOG S: -3.43
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5