2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide

C31H29ClF4N8O6 — CID 166141083

About 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166141083) has the molecular formula C31H29ClF4N8O6 and a molecular weight of 721.07 g/mol. Its IUPAC name is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 166141083
• Molecular Formula: C31H29ClF4N8O6
• Molecular Weight: 721.07 g/mol
• Exact Mass: 720.18
• IUPAC Name: 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=COCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)c(F)c1C
• InChI: InChI=1S/C31H29ClF4N8O6/c1-3-20-25(41-8-10-42(11-9-41)28(47)24-26(46)18(32)6-7-37-24)29(48)44-30(39-27(40-44)21-15-49-12-13-50-21)43(20)14-22(45)38-19-5-4-17(31(34,35)36)23(33)16(19)2/h4-7,15,46H,3,8-14H2,1-2H3,(H,38,45)
• InChIKey: FJDQRNWQYYUPSX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 156.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.07
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166141083) is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=COCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)c(F)c1C.

What is the InChIKey of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is FJDQRNWQYYUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N8O6/c1-3-20-25(41-8-10-42(11-9-41)28(47)24-26(46)18(32)6-7-37-24)29(48)44-30(39-27(40-44)21-15-49-12-13-50-21)43(20)14-22(45)38-19-5-4-17(31(34,35)36)23(33)16(19)2/h4-7,15,46H,3,8-14H2,1-2H3,(H,38,45).

What are the key properties of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide?

2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 721.07 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).