N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C21H23ClF6N6O2 — CID 53476042

About N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 53476042) has the molecular formula C21H23ClF6N6O2 and a molecular weight of 540.90 g/mol. Its IUPAC name is N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 53476042
• Molecular Formula: C21H23ClF6N6O2
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cl.O=C(NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C1CCCN1
• InChI: InChI=1S/C21H22F6N6O2.ClH/c22-13-9-15(24)14(23)7-11(13)6-12(29-19(35)16-2-1-3-28-16)8-18(34)32-4-5-33-17(10-32)30-31-20(33)21(25,26)27;/h7,9,12,16,28H,1-6,8,10H2,(H,29,35);1H
• InChIKey: GPHYMWVVGBBDKS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.90
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 53476042) is N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C1CCCN1.

What is the InChIKey of N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is GPHYMWVVGBBDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O2.ClH/c22-13-9-15(24)14(23)7-11(13)6-12(29-19(35)16-2-1-3-28-16)8-18(34)32-4-5-33-17(10-32)30-31-20(33)21(25,26)27;/h7,9,12,16,28H,1-6,8,10H2,(H,29,35);1H.

What are the key properties of N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 540.90 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 53476042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).