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

C32H33F3N8O6 — CID 166140528

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)Cn1c(CCO)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C32H33F3N8O6/c1-19-17-21(32(33,34)35)4-5-22(19)37-25(46)18-42-23(6-14-44)27(30(48)43-31(42)38-28(39-43)20-7-15-49-16-8-20)40-10-12-41(13-11-40)29(47)26-24(45)3-2-9-36-26/h2-5,7,9,17,44-45H,6,8,10-16,18H2,1H3,(H,37,46)
InChIKeyMSHRZMSBWCCIIL-UHFFFAOYSA-N
MW682.66 g/mol
LogP2.26
Rot. Bonds8

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140528) has the molecular formula C32H33F3N8O6 and a molecular weight of 682.66 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140528
Molecular FormulaC32H33F3N8O6
Molecular Weight682.66 g/mol
Exact Mass682.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)Cn1c(CCO)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C32H33F3N8O6/c1-19-17-21(32(33,34)35)4-5-22(19)37-25(46)18-42-23(6-14-44)27(30(48)43-31(42)38-28(39-43)20-7-15-49-16-8-20)40-10-12-41(13-11-40)29(47)26-24(45)3-2-9-36-26/h2-5,7,9,17,44-45H,6,8,10-16,18H2,1H3,(H,37,46)
InChIKeyMSHRZMSBWCCIIL-UHFFFAOYSA-N
XLogP2.26
TPSA167.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.66
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-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-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140528) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is Cc1cc(C(F)(F)F)ccc1NC(=O)Cn1c(CCO)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MSHRZMSBWCCIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O6/c1-19-17-21(32(33,34)35)4-5-22(19)37-25(46)18-42-23(6-14-44)27(30(48)43-31(42)38-28(39-43)20-7-15-49-16-8-20)40-10-12-41(13-11-40)29(47)26-24(45)3-2-9-36-26/h2-5,7,9,17,44-45H,6,8,10-16,18H2,1H3,(H,37,46).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 682.66 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(2-hydroxyethyl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).