1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C28H27F5N8O5 — CID 118622387

About 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622387) has the molecular formula C28H27F5N8O5 and a molecular weight of 650.57 g/mol. Its IUPAC name is 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622387
• Molecular Formula: C28H27F5N8O5
• Molecular Weight: 650.57 g/mol
• Exact Mass: 650.20
• IUPAC Name: 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: N#CC1CCCN(C(=O)C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2F)C1
• InChI: InChI=1S/C28H27F5N8O5/c29-19(15-41-16-22(37-38-41)24(42)35-13-17-3-1-5-20(11-17)46-28(31,32)33)6-9-39-10-7-21(23(30)26(39)44)36-25(43)27(45)40-8-2-4-18(12-34)14-40/h1,3,5,7,10-11,16,18-19H,2,4,6,8-9,13-15H2,(H,35,42)(H,36,43)
• InChIKey: HJDFOSXFUPIDTI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 164.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622387) is 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is N#CC1CCCN(C(=O)C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)c(=O)c2F)C1.

What is the InChIKey of 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is HJDFOSXFUPIDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N8O5/c29-19(15-41-16-22(37-38-41)24(42)35-13-17-3-1-5-20(11-17)46-28(31,32)33)6-9-39-10-7-21(23(30)26(39)44)36-25(43)27(45)40-8-2-4-18(12-34)14-40/h1,3,5,7,10-11,16,18-19H,2,4,6,8-9,13-15H2,(H,35,42)(H,36,43).

What are the key properties of 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 650.57 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(3-cyanopiperidin-1-yl)-2-oxoacetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).