6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 97669
• Molecular Formular: C13H7F3N2O2S
• Molecular Mass: 312.2670896
• Monoisotopic Mass: 312.01803313
• SMILES: n1c2c(c(cc1c1cccs1)C(F)(F)F)cc([nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-5-8(10-2-1-3-21-10)17-11-6(7)4-9(18-11)12(19)20/h1-5H,(H,17,18)(H,19,20)
• InChIKey: XAEKDJIZRXCTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(thiophen-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 6-(Thien-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 6-(Thien-2-yl)-4-(trifluoromethyl)-7-azaindole-2-carboxylic acid

Database IDs

• CAS Number: 1083196-28-4
• PubChem SID: 162084254
• PubChem CID: 45356735

CALCULATED PROPERTIES

• Acid pKa: 3.6121159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6016093
• LogD (pH = 7.4): 0.14803298
• Log P: 3.4874537
• Molar Refractivity: 69.7017 cm^3
• Polarizability: 27.070166 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon