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

C32H33F3N8O5 — CID 166140531

IUPAC2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H33F3N8O5/c1-3-22-27(40-12-14-41(15-13-40)29(46)26-23(44)7-6-11-36-26)30(47)43-31(38-28(39-43)24-8-4-5-16-48-24)42(22)18-25(45)37-21-10-9-20(17-19(21)2)32(33,34)35/h6-11,17,44H,3-5,12-16,18H2,1-2H3,(H,37,45)
InChIKeyQUGSJCVTPPHDPJ-UHFFFAOYSA-N
MW666.66 g/mol
LogP3.63
Rot. Bonds7

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

2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140531) has the molecular formula C32H33F3N8O5 and a molecular weight of 666.66 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140531
Molecular FormulaC32H33F3N8O5
Molecular Weight666.66 g/mol
Exact Mass666.25
IUPAC Name2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H33F3N8O5/c1-3-22-27(40-12-14-41(15-13-40)29(46)26-23(44)7-6-11-36-26)30(47)43-31(38-28(39-43)24-8-4-5-16-48-24)42(22)18-25(45)37-21-10-9-20(17-19(21)2)32(33,34)35/h6-11,17,44H,3-5,12-16,18H2,1-2H3,(H,37,45)
InChIKeyQUGSJCVTPPHDPJ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140531) is 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QUGSJCVTPPHDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O5/c1-3-22-27(40-12-14-41(15-13-40)29(46)26-23(44)7-6-11-36-26)30(47)43-31(38-28(39-43)24-8-4-5-16-48-24)42(22)18-25(45)37-21-10-9-20(17-19(21)2)32(33,34)35/h6-11,17,44H,3-5,12-16,18H2,1-2H3,(H,37,45).
What are the key properties of 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 666.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).