2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide

C32H33F3N8O5 — CID 166140895

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H33F3N8O5/c1-3-23-26(40-12-14-41(15-13-40)29(46)25-27(45)19(2)8-11-36-25)30(47)43-31(38-28(39-43)20-9-16-48-17-10-20)42(23)18-24(44)37-22-6-4-21(5-7-22)32(33,34)35/h4-9,11,45H,3,10,12-18H2,1-2H3,(H,37,44)
InChIKeyJJKBAUZVCUTURC-UHFFFAOYSA-N
MW666.66 g/mol
LogP3.29
Rot. Bonds7

About 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140895) has the molecular formula C32H33F3N8O5 and a molecular weight of 666.66 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140895
Molecular FormulaC32H33F3N8O5
Molecular Weight666.66 g/mol
Exact Mass666.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H33F3N8O5/c1-3-23-26(40-12-14-41(15-13-40)29(46)25-27(45)19(2)8-11-36-25)30(47)43-31(38-28(39-43)20-9-16-48-17-10-20)42(23)18-24(44)37-22-6-4-21(5-7-22)32(33,34)35/h4-9,11,45H,3,10,12-18H2,1-2H3,(H,37,44)
InChIKeyJJKBAUZVCUTURC-UHFFFAOYSA-N
XLogP3.29
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140895) is 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JJKBAUZVCUTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O5/c1-3-23-26(40-12-14-41(15-13-40)29(46)25-27(45)19(2)8-11-36-25)30(47)43-31(38-28(39-43)20-9-16-48-17-10-20)42(23)18-24(44)37-22-6-4-21(5-7-22)32(33,34)35/h4-9,11,45H,3,10,12-18H2,1-2H3,(H,37,44).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-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]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 666.66 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-(3-hydroxy-4-methylpyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).