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

C31H32F3N9O5 — CID 166140773

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C31H32F3N9O5/c1-3-21-26(40-11-13-41(14-12-40)28(46)25-22(44)5-4-10-35-25)29(47)43-30(38-27(39-43)19-8-15-48-16-9-19)42(21)17-24(45)37-20-6-7-23(31(32,33)34)36-18(20)2/h4-8,10,44H,3,9,11-17H2,1-2H3,(H,37,45)
InChIKeyIKLOQULBCBUMNM-UHFFFAOYSA-N
MW667.65 g/mol
LogP2.68
Rot. Bonds7

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

2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140773) has the molecular formula C31H32F3N9O5 and a molecular weight of 667.65 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID166140773
Molecular FormulaC31H32F3N9O5
Molecular Weight667.65 g/mol
Exact Mass667.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C31H32F3N9O5/c1-3-21-26(40-11-13-41(14-12-40)28(46)25-22(44)5-4-10-35-25)29(47)43-30(38-27(39-43)19-8-15-48-16-9-19)42(21)17-24(45)37-20-6-7-23(31(32,33)34)36-18(20)2/h4-8,10,44H,3,9,11-17H2,1-2H3,(H,37,45)
InChIKeyIKLOQULBCBUMNM-UHFFFAOYSA-N
XLogP2.68
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-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-[5-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140727
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
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-[4-[3-[(1-oxothietan-1-ylidene)amino]pyridine-2-carbonyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929399
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140622
N-[5-chloro-4-(trifluoromethyl)thiophen-2-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177182091
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140696
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176804013
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide
CID 176929040
N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 171734547
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
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane
CID 177030827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140773) is 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is IKLOQULBCBUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O5/c1-3-21-26(40-11-13-41(14-12-40)28(46)25-22(44)5-4-10-35-25)29(47)43-30(38-27(39-43)19-8-15-48-16-9-19)42(21)17-24(45)37-20-6-7-23(31(32,33)34)36-18(20)2/h4-8,10,44H,3,9,11-17H2,1-2H3,(H,37,45).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-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-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 667.65 g/mol, XLogP of 2.68, 7 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-(3-hydroxypyridine-2-carbonyl)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 166140773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).