2-({4-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 546128
• Molecular Formular: C15H11F3N4O2
• Molecular Mass: 336.2686496
• Monoisotopic Mass: 336.08341027
• SMILES: c1(c2c(C(F)(F)F)cccn2)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2ncccc2C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)10-2-1-4-19-13(10)9-6-11(21-7-12(23)24)22-14-8(9)3-5-20-14/h1-6H,7H2,(H,23,24)(H2,20,21,22)
• InChIKey: BIYNJYOHZVLDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-{4-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.970359
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0346338
• LogD (pH = 7.4): -0.58715
• Log P: 1.4326277
• Molar Refractivity: 80.1131 cm^3
• Polarizability: 30.441166 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -3.18
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4