N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid

• ChemBase ID: 62615
• Molecular Formular: C14H19F3N4O3
• Molecular Mass: 348.3208696
• Monoisotopic Mass: 348.14092515
• SMILES: C1(C(=O)NC)(NCC1)CCCc1nccnc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2cnccn2)CCN1
• InChI: InChI=1S/C12H18N4O.C2HF3O2/c1-13-11(17)12(5-6-16-12)4-2-3-10-9-14-7-8-15-10;3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3,(H,13,17);(H,6,7)
• InChIKey: UMNRWATWLFNZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• IUPAC Traditional name: N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• Synonyms: 2-(3-Pyrazin-2-yl-propyl)-azetidine-2-carboxylic acid methylamide trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD21606027
• PubChem SID: 162028354
• PubChem CID: 71298769

CALCULATED PROPERTIES

• Acid pKa: 15.112586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9332602
• LogD (pH = 7.4): -2.7431145
• Log P: -0.7809699
• Molar Refractivity: 63.9353 cm^3
• Polarizability: 25.202469 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false