2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H26F3N7O4 — CID 171623053

IUPAC2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(C4=CCCO4)nn3c2=O)CC1
InChIInChI=1S/C25H26F3N7O4/c1-15-21(33-11-9-32(10-12-33)16(2)36)23(38)35-24(30-22(31-35)19-4-3-13-39-19)34(15)14-20(37)29-18-7-5-17(6-8-18)25(26,27)28/h4-8H,3,9-14H2,1-2H3,(H,29,37)
InChIKeyCKLOPLZMLQCXSR-UHFFFAOYSA-N
MW545.52 g/mol
LogP2.29
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 171623053) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID171623053
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(C4=CCCO4)nn3c2=O)CC1
InChIInChI=1S/C25H26F3N7O4/c1-15-21(33-11-9-32(10-12-33)16(2)36)23(38)35-24(30-22(31-35)19-4-3-13-39-19)34(15)14-20(37)29-18-7-5-17(6-8-18)25(26,27)28/h4-8H,3,9-14H2,1-2H3,(H,29,37)
InChIKeyCKLOPLZMLQCXSR-UHFFFAOYSA-N
XLogP2.29
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623002
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
2-[6-[4-(3-cyano-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623048
tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166140670
2-[6-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 174322615
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 171622996
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140473
tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813664
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166140764
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
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 171623053) is 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(C4=CCCO4)nn3c2=O)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CKLOPLZMLQCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-15-21(33-11-9-32(10-12-33)16(2)36)23(38)35-24(30-22(31-35)19-4-3-13-39-19)34(15)14-20(37)29-18-7-5-17(6-8-18)25(26,27)28/h4-8H,3,9-14H2,1-2H3,(H,29,37).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 545.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171623053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).