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

C29H26F6N6O4 — CID 118638927

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

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide (PubChem CID 118638927) has the molecular formula C29H26F6N6O4 and a molecular weight of 636.55 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide
• PubChem CID: 118638927
• Molecular Formula: C29H26F6N6O4
• Molecular Weight: 636.55 g/mol
• Exact Mass: 636.19
• IUPAC Name: N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)Cc4ccc(F)cc4F)c(F)c3=O)nn2)c1
• InChI: InChI=1S/C29H26F6N6O4/c1-29(34,35)45-21-4-2-3-17(11-21)14-36-27(43)24-16-41(39-38-24)15-20(31)7-9-40-10-8-23(26(33)28(40)44)37-25(42)12-18-5-6-19(30)13-22(18)32/h2-6,8,10-11,13,16,20H,7,9,12,14-15H2,1H3,(H,36,43)(H,37,42)
• InChIKey: TXZVSFHOMAGCAC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide (CID 118638927) is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3ccc(NC(=O)Cc4ccc(F)cc4F)c(F)c3=O)nn2)c1.

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

The InChIKey is TXZVSFHOMAGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N6O4/c1-29(34,35)45-21-4-2-3-17(11-21)14-36-27(43)24-16-41(39-38-24)15-20(31)7-9-40-10-8-23(26(33)28(40)44)37-25(42)12-18-5-6-19(30)13-22(18)32/h2-6,8,10-11,13,16,20H,7,9,12,14-15H2,1H3,(H,36,43)(H,37,42).

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

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide has a molecular weight of 636.55 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[4-[[2-(2,4-difluorophenyl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxamide is sourced from PubChem (CID 118638927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).