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

C32H31F3N8O5 — CID 166140526

IUPAC2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(C2CC2)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N8O5/c33-32(34,35)21-5-7-22(8-6-21)37-24(45)18-42-26(19-3-4-19)27(30(47)43-31(42)38-28(39-43)20-9-16-48-17-10-20)40-12-14-41(15-13-40)29(46)25-23(44)2-1-11-36-25/h1-2,5-9,11,19,44H,3-4,10,12-18H2,(H,37,45)
InChIKeyIDXWQFIOMBACSC-UHFFFAOYSA-N
MW664.65 g/mol
LogP3.29
Rot. Bonds7

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

2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140526) has the molecular formula C32H31F3N8O5 and a molecular weight of 664.65 g/mol. Its IUPAC name is 2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140526
Molecular FormulaC32H31F3N8O5
Molecular Weight664.65 g/mol
Exact Mass664.24
IUPAC Name2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(C2CC2)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N8O5/c33-32(34,35)21-5-7-22(8-6-21)37-24(45)18-42-26(19-3-4-19)27(30(47)43-31(42)38-28(39-43)20-9-16-48-17-10-20)40-12-14-41(15-13-40)29(46)25-23(44)2-1-11-36-25/h1-2,5-9,11,19,44H,3-4,10,12-18H2,(H,37,45)
InChIKeyIDXWQFIOMBACSC-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 ≤ 500664.65
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140526) is 2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(C2CC2)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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 IDXWQFIOMBACSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O5/c33-32(34,35)21-5-7-22(8-6-21)37-24(45)18-42-26(19-3-4-19)27(30(47)43-31(42)38-28(39-43)20-9-16-48-17-10-20)40-12-14-41(15-13-40)29(46)25-23(44)2-1-11-36-25/h1-2,5-9,11,19,44H,3-4,10,12-18H2,(H,37,45).
What are the key properties of 2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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 664.65 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-[5-cyclopropyl-2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-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 166140526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).