N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C31H31ClF3N9O5 — CID 171734542

About N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 171734542) has the molecular formula C31H31ClF3N9O5 and a molecular weight of 702.09 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 171734542
• Molecular Formula: C31H31ClF3N9O5
• Molecular Weight: 702.09 g/mol
• Exact Mass: 701.21
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3nccc(C)c3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
• InChI: InChI=1S/C31H31ClF3N9O5/c1-3-19-24(41-11-13-42(14-12-41)28(47)23-25(46)17(2)9-10-36-23)29(48)44-30(39-27(40-44)20-6-4-5-15-49-20)43(19)16-22(45)37-18-7-8-21(31(33,34)35)38-26(18)32/h6-10,46H,3-5,11-16H2,1-2H3,(H,37,45)
• InChIKey: VEGJJTXXUSFWHG-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.09
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 171734542) is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(C)c3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is VEGJJTXXUSFWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N9O5/c1-3-19-24(41-11-13-42(14-12-41)28(47)23-25(46)17(2)9-10-36-23)29(48)44-30(39-27(40-44)20-6-4-5-15-49-20)43(19)16-22(45)37-18-7-8-21(31(33,34)35)38-26(18)32/h6-10,46H,3-5,11-16H2,1-2H3,(H,37,45).

What are the key properties of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 702.09 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 171734542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).