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

C32H38F3N9O5 — CID 166140904

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140904) has the molecular formula C32H38F3N9O5 and a molecular weight of 685.71 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 166140904
• Molecular Formula: C32H38F3N9O5
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.29
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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(=O)N1CCN(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)nc3C)c3nc(C4=CCOCC4)nn3c2=O)CC1)=C(/O)CC
• InChI: InChI=1S/C32H38F3N9O5/c1-5-22-27(41-12-14-42(15-13-41)29(47)26(36-7-3)23(45)6-2)30(48)44-31(39-28(40-44)20-10-16-49-17-11-20)43(22)18-25(46)38-21-8-9-24(32(33,34)35)37-19(21)4/h7-10,45H,5-6,11-18H2,1-4H3,(H,38,46)/b26-23+,36-7+
• InChIKey: HVYKNYGGGIYTNF-CNISWCESSA-N
• XLogP: 3.54
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	3.54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140904) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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(=O)N1CCN(c2c(CC)n(CC(=O)Nc3ccc(C(F)(F)F)nc3C)c3nc(C4=CCOCC4)nn3c2=O)CC1)=C(/O)CC.

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

The InChIKey is HVYKNYGGGIYTNF-CNISWCESSA-N. The full InChI is InChI=1S/C32H38F3N9O5/c1-5-22-27(41-12-14-42(15-13-41)29(47)26(36-7-3)23(45)6-2)30(48)44-31(39-28(40-44)20-10-16-49-17-11-20)43(22)18-25(46)38-21-8-9-24(32(33,34)35)37-19(21)4/h7-10,45H,5-6,11-18H2,1-4H3,(H,38,46)/b26-23+,36-7+.

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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 685.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-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 166140904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).