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

C31H31F3N8O5 — CID 166140866

IUPAC2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N8O5/c1-2-21-26(39-13-15-40(16-14-39)28(45)25-22(43)6-5-12-35-25)29(46)42-30(37-27(38-42)23-7-3-4-17-47-23)41(21)18-24(44)36-20-10-8-19(9-11-20)31(32,33)34/h5-12,43H,2-4,13-18H2,1H3,(H,36,44)
InChIKeyUNDHLRRXXNZINU-UHFFFAOYSA-N
MW652.63 g/mol
LogP3.33
Rot. Bonds7

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

2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140866) has the molecular formula C31H31F3N8O5 and a molecular weight of 652.63 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide
PubChem CID166140866
Molecular FormulaC31H31F3N8O5
Molecular Weight652.63 g/mol
Exact Mass652.24
IUPAC Name2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N8O5/c1-2-21-26(39-13-15-40(16-14-39)28(45)25-22(43)6-5-12-35-25)29(46)42-30(37-27(38-42)23-7-3-4-17-47-23)41(21)18-24(44)36-20-10-8-19(9-11-20)31(32,33)34/h5-12,43H,2-4,13-18H2,1H3,(H,36,44)
InChIKeyUNDHLRRXXNZINU-UHFFFAOYSA-N
XLogP3.33
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.63
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide (CID 166140866) is 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UNDHLRRXXNZINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O5/c1-2-21-26(39-13-15-40(16-14-39)28(45)25-22(43)6-5-12-35-25)29(46)42-30(37-27(38-42)23-7-3-4-17-47-23)41(21)18-24(44)36-20-10-8-19(9-11-20)31(32,33)34/h5-12,43H,2-4,13-18H2,1H3,(H,36,44).
What are the key properties of 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide has a molecular weight of 652.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-pyran-6-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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).