1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C26H29F3N8O3 — CID 162574564

About 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 162574564) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 162574564
• Molecular Formula: C26H29F3N8O3
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.23
• IUPAC Name: 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
• SMILES: Nc1c/c(=N/C(=O)CN2CCCC2=O)ccn1CCCCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C26H29F3N8O3/c27-26(28,29)19-6-3-5-18(13-19)15-31-25(40)21-16-37(34-33-21)11-2-1-9-35-12-8-20(14-22(35)30)32-23(38)17-36-10-4-7-24(36)39/h3,5-6,8,12-14,16H,1-2,4,7,9-11,15,17,30H2,(H,31,40)/b32-20+
• InChIKey: DUVKJRAODNQCQH-UZWMFBFFSA-N
• XLogP: 2.14
• TPSA: 140.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 162574564) is 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is Nc1c/c(=N/C(=O)CN2CCCC2=O)ccn1CCCCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1.

What is the InChIKey of 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is DUVKJRAODNQCQH-UZWMFBFFSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c27-26(28,29)19-6-3-5-18(13-19)15-31-25(40)21-16-37(34-33-21)11-2-1-9-35-12-8-20(14-22(35)30)32-23(38)17-36-10-4-7-24(36)39/h3,5-6,8,12-14,16H,1-2,4,7,9-11,15,17,30H2,(H,31,40)/b32-20+.

What are the key properties of 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?

1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-4-[2-(2-oxopyrrolidin-1-yl)acetyl]imino-1-pyridinyl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162574564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).