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

C31H31F3N8O5 — CID 166140518

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(O)c(C(=O)N2CCN(c3c(C)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)c4nc(C5=CCOCC5)nn4c3=O)CC2)n1
InChIInChI=1S/C31H31F3N8O5/c1-18-3-8-23(43)25(35-18)28(45)40-13-11-39(12-14-40)26-19(2)41(17-24(44)36-22-6-4-21(5-7-22)31(32,33)34)30-37-27(38-42(30)29(26)46)20-9-15-47-16-10-20/h3-9,43H,10-17H2,1-2H3,(H,36,44)
InChIKeyXDJIKIAVOOHLOL-UHFFFAOYSA-N
MW652.63 g/mol
LogP3.03
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-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)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140518) has the molecular formula C31H31F3N8O5 and a molecular weight of 652.63 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-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)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140518
Molecular FormulaC31H31F3N8O5
Molecular Weight652.63 g/mol
Exact Mass652.24
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(O)c(C(=O)N2CCN(c3c(C)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)c4nc(C5=CCOCC5)nn4c3=O)CC2)n1
InChIInChI=1S/C31H31F3N8O5/c1-18-3-8-23(43)25(35-18)28(45)40-13-11-39(12-14-40)26-19(2)41(17-24(44)36-22-6-4-21(5-7-22)31(32,33)34)30-37-27(38-42(30)29(26)46)20-9-15-47-16-10-20/h3-9,43H,10-17H2,1-2H3,(H,36,44)
InChIKeyXDJIKIAVOOHLOL-UHFFFAOYSA-N
XLogP3.03
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-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-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140518) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-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-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-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-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(O)c(C(=O)N2CCN(c3c(C)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)c4nc(C5=CCOCC5)nn4c3=O)CC2)n1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XDJIKIAVOOHLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O5/c1-18-3-8-23(43)25(35-18)28(45)40-13-11-39(12-14-40)26-19(2)41(17-24(44)36-22-6-4-21(5-7-22)31(32,33)34)30-37-27(38-42(30)29(26)46)20-9-15-47-16-10-20/h3-9,43H,10-17H2,1-2H3,(H,36,44).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]-5-methyl-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)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-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 652.63 g/mol, XLogP of 3.03, 6 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)-6-[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-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 166140518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).