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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

C31H32F3N9O5 — CID 166140912

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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cnc(C(F)(F)F)cc1C
InChIInChI=1S/C31H32F3N9O5/c1-3-21-26(40-9-11-41(12-10-40)28(46)25-22(44)5-4-8-35-25)29(47)43-30(38-27(39-43)19-6-13-48-14-7-19)42(21)17-24(45)37-20-16-36-23(15-18(20)2)31(32,33)34/h4-6,8,15-16,44H,3,7,9-14,17H2,1-2H3,(H,37,45)
InChIKeyWUOIJASPITYUHH-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-[4-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140912) 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-[4-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID166140912
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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cnc(C(F)(F)F)cc1C
InChIInChI=1S/C31H32F3N9O5/c1-3-21-26(40-9-11-41(12-10-40)28(46)25-22(44)5-4-8-35-25)29(47)43-30(38-27(39-43)19-6-13-48-14-7-19)42(21)17-24(45)37-20-16-36-23(15-18(20)2)31(32,33)34/h4-6,8,15-16,44H,3,7,9-14,17H2,1-2H3,(H,37,45)
InChIKeyWUOIJASPITYUHH-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]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-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140912) 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-[4-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-[4-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1cnc(C(F)(F)F)cc1C.
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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is WUOIJASPITYUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O5/c1-3-21-26(40-9-11-41(12-10-40)28(46)25-22(44)5-4-8-35-25)29(47)43-30(38-27(39-43)19-6-13-48-14-7-19)42(21)17-24(45)37-20-16-36-23(15-18(20)2)31(32,33)34/h4-6,8,15-16,44H,3,7,9-14,17H2,1-2H3,(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-[4-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-[4-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-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166140912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).