2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

C31H34F3N9O5 — CID 166140764

About 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140764) has the molecular formula C31H34F3N9O5 and a molecular weight of 669.67 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 166140764
• Molecular Formula: C31H34F3N9O5
• Molecular Weight: 669.67 g/mol
• Exact Mass: 669.26
• IUPAC Name: 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: C=C/N=C(\C(=C)O)C(=O)N1CCN(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)nc3C)c3nc(C4=CCCCO4)nn3c2=O)CC1
• InChI: InChI=1S/C31H34F3N9O5/c1-5-21-26(40-12-14-41(15-13-40)28(46)25(19(4)44)35-6-2)29(47)43-30(38-27(39-43)22-9-7-8-16-48-22)42(21)17-24(45)37-20-10-11-23(31(32,33)34)36-18(20)3/h6,9-11,44H,2,4-5,7-8,12-17H2,1,3H3,(H,37,45)/b35-25+
• InChIKey: HVPBMMGQDWPYCY-KVQDIILNSA-N
• XLogP: 3.27
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140764) is 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is C=C/N=C(\C(=C)O)C(=O)N1CCN(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)nc3C)c3nc(C4=CCCCO4)nn3c2=O)CC1.

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

The InChIKey is HVPBMMGQDWPYCY-KVQDIILNSA-N. The full InChI is InChI=1S/C31H34F3N9O5/c1-5-21-26(40-12-14-41(15-13-40)28(46)25(19(4)44)35-6-2)29(47)43-30(38-27(39-43)22-9-7-8-16-48-22)42(21)17-24(45)37-20-10-11-23(31(32,33)34)36-18(20)3/h6,9-11,44H,2,4-5,7-8,12-17H2,1,3H3,(H,37,45)/b35-25+.

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

2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 669.67 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).