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

C32H33F3N8O5 — CID 166140831

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)[C@H](C)C2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H33F3N8O5/c1-3-23-27(40-13-14-41(19(2)17-40)29(46)26-24(44)5-4-12-36-26)30(47)43-31(38-28(39-43)20-10-15-48-16-11-20)42(23)18-25(45)37-22-8-6-21(7-9-22)32(33,34)35/h4-10,12,19,44H,3,11,13-18H2,1-2H3,(H,37,45)/t19-/m1/s1
InChIKeyQYSCGLITBFDDAD-LJQANCHMSA-N
MW666.66 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140831) 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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140831
Molecular FormulaC32H33F3N8O5
Molecular Weight666.66 g/mol
Exact Mass666.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)[C@H](C)C2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H33F3N8O5/c1-3-23-27(40-13-14-41(19(2)17-40)29(46)26-24(44)5-4-12-36-26)30(47)43-31(38-28(39-43)20-10-15-48-16-11-20)42(23)18-25(45)37-22-8-6-21(7-9-22)32(33,34)35/h4-10,12,19,44H,3,11,13-18H2,1-2H3,(H,37,45)/t19-/m1/s1
InChIKeyQYSCGLITBFDDAD-LJQANCHMSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140831) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)[C@H](C)C2)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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYSCGLITBFDDAD-LJQANCHMSA-N. The full InChI is InChI=1S/C32H33F3N8O5/c1-3-23-27(40-13-14-41(19(2)17-40)29(46)26-24(44)5-4-12-36-26)30(47)43-31(38-28(39-43)20-10-15-48-16-11-20)42(23)18-25(45)37-22-8-6-21(7-9-22)32(33,34)35/h4-10,12,19,44H,3,11,13-18H2,1-2H3,(H,37,45)/t19-/m1/s1.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-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 3.37, 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-[(3R)-4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).