1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C30H35F4N7O3 — CID 162574569

About 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 162574569) has the molecular formula C30H35F4N7O3 and a molecular weight of 617.65 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 162574569
• Molecular Formula: C30H35F4N7O3
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.27
• IUPAC Name: 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: C=CCC(F)(F)c1ccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)CC4CCCCC4)c(F)c3=O)nn2)nc1
• InChI: InChI=1S/C30H35F4N7O3/c1-2-12-30(33,34)21-8-9-23(35-16-21)17-36-28(43)25-19-41(39-38-25)18-22(31)10-13-40-14-11-24(27(32)29(40)44)37-26(42)15-20-6-4-3-5-7-20/h2,8-9,11,14,16,19-20,22H,1,3-7,10,12-13,15,17-18H2,(H,36,43)(H,37,42)
• InChIKey: VVHVLYBZWRSYKT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 162574569) is 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide is C=CCC(F)(F)c1ccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)CC4CCCCC4)c(F)c3=O)nn2)nc1.

What is the InChIKey of 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is VVHVLYBZWRSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N7O3/c1-2-12-30(33,34)21-8-9-23(35-16-21)17-36-28(43)25-19-41(39-38-25)18-22(31)10-13-40-14-11-24(27(32)29(40)44)37-26(42)15-20-6-4-3-5-7-20/h2,8-9,11,14,16,19-20,22H,1,3-7,10,12-13,15,17-18H2,(H,36,43)(H,37,42).

What are the key properties of 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162574569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).