1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one

C15H21F3N6O2 — CID 11952625

About 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one

1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one (PubChem CID 11952625) has the molecular formula C15H21F3N6O2 and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one
• PubChem CID: 11952625
• Molecular Formula: C15H21F3N6O2
• Molecular Weight: 374.37 g/mol
• Exact Mass: 374.17
• IUPAC Name: 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one
• SMILES: CC1CCN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C1=O
• InChI: InChI=1S/C15H21F3N6O2/c1-9-2-3-23(13(9)26)7-10(19)6-12(25)22-4-5-24-11(8-22)20-21-14(24)15(16,17)18/h9-10H,2-8,19H2,1H3/t9?,10-/m0/s1
• InChIKey: IVDDAPBDWNJADK-AXDSSHIGSA-N
• XLogP: 0.22
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.37
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one?

The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one (CID 11952625) is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one?

The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one is CC1CCN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C1=O.

What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one?

The InChIKey is IVDDAPBDWNJADK-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H21F3N6O2/c1-9-2-3-23(13(9)26)7-10(19)6-12(25)22-4-5-24-11(8-22)20-21-14(24)15(16,17)18/h9-10H,2-8,19H2,1H3/t9?,10-/m0/s1.

What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one?

1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one has a molecular weight of 374.37 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 11952625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).