1-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

• ChemBase ID: 45085
• Molecular Formular: C14H16F3N3O
• Molecular Mass: 299.2915496
• Monoisotopic Mass: 299.12454681
• SMILES: c1(c2c(n(c1)C(C)(C)C)nc(cc2C(F)(F)F)C)C(=O)N
• Canonical SMILES: Cc1cc(c2c(n1)n(cc2C(=O)N)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-7-5-9(14(15,16)17)10-8(11(18)21)6-20(12(10)19-7)13(2,3)4/h5-6H,1-4H3,(H2,18,21)
• InChIKey: SFPZQVDTOJLNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-6-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
• Synonyms: 1-(tert-Butyl)-6-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD12827801
• PubChem SID: 162049848
• PubChem CID: 45588330

CALCULATED PROPERTIES

• Acid pKa: 14.512264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.354034
• LogD (pH = 7.4): 2.3592255
• Log P: 2.359292
• Molar Refractivity: 73.2861 cm^3
• Polarizability: 26.982197 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%