tert-butyl N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate

• ChemBase ID: 65692
• Molecular Formular: C13H14F3N3O2
• Molecular Mass: 301.2643696
• Monoisotopic Mass: 301.10381136
• SMILES: c1(cnc2c(c1NC(=O)OC(C)(C)C)cc[nH]2)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c2cc[nH]c2ncc1C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2/c1-12(2,3)21-11(20)19-9-7-4-5-17-10(7)18-6-8(9)13(14,15)16/h4-6H,1-3H3,(H2,17,18,19,20)
• InChIKey: SKUUJLGZZDOUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
• Synonyms: tert-Butyl (5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridin-4-yl)carbamate; tert-Butyl (5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate

Database IDs

• MDL Number: MFCD20487140
• PubChem SID: 162031431
• PubChem CID: 71299166

CALCULATED PROPERTIES

• Acid pKa: 12.01053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0087543
• LogD (pH = 7.4): 3.0105736
• Log P: 3.010607
• Molar Refractivity: 71.2061 cm^3
• Polarizability: 26.263092 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false