1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide

C30H28F3N7O4 — CID 118638877

About 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118638877) has the molecular formula C30H28F3N7O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118638877
• Molecular Formula: C30H28F3N7O4
• Molecular Weight: 607.59 g/mol
• Exact Mass: 607.22
• IUPAC Name: 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)Cc4cccc(C#N)c4)cc3=O)nn2)c1
• InChI: InChI=1S/C30H28F3N7O4/c1-30(32,33)44-25-7-3-6-22(13-25)17-35-29(43)26-19-40(38-37-26)18-23(31)8-10-39-11-9-24(15-28(39)42)36-27(41)14-20-4-2-5-21(12-20)16-34/h2-7,9,11-13,15,19,23H,8,10,14,17-18H2,1H3,(H,35,43)(H,36,41)
• InChIKey: YBNXVDAORPWWLU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 143.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118638877) is 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)Cc4cccc(C#N)c4)cc3=O)nn2)c1.

What is the InChIKey of 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is YBNXVDAORPWWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O4/c1-30(32,33)44-25-7-3-6-22(13-25)17-35-29(43)26-19-40(38-37-26)18-23(31)8-10-39-11-9-24(15-28(39)42)36-27(41)14-20-4-2-5-21(12-20)16-34/h2-7,9,11-13,15,19,23H,8,10,14,17-18H2,1H3,(H,35,43)(H,36,41).

What are the key properties of 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 607.59 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(3-cyanophenyl)acetyl]amino]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118638877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).