N-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase ID: 678653
• Molecular Formular: C19H20F3N5
• Molecular Mass: 375.3908096
• Monoisotopic Mass: 375.16708033
• SMILES: c12nc(cc(c3nc(cc(C(F)(F)F)c3)C)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: Cc1cc(cc(n1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c1-11-8-12(19(20,21)22)9-16(25-11)15-10-17(26-13-2-5-23-6-3-13)27-18-14(15)4-7-24-18/h4,7-10,13,23H,2-3,5-6H2,1H3,(H2,24,26,27)
• InChIKey: ALAPYRXWJUOSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC Traditional name: N-{4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• Synonyms: 4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842619
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6448095
• LogD (pH = 7.4): 0.25906256
• Log P: 2.7574131
• Molar Refractivity: 98.7764 cm^3
• Polarizability: 37.861126 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -3.73
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3