2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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

C32H35F4N9O4 — CID 166140452

IUPAC2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC(F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H35F4N9O4/c1-3-23-27(41-12-14-42(15-13-41)28(48)26-24(46)7-4-10-37-26)29(49)45-31(39-30(40-45)43-11-5-6-21(33)17-43)44(23)18-25(47)38-22-9-8-20(16-19(22)2)32(34,35)36/h4,7-10,16,21,46H,3,5-6,11-15,17-18H2,1-2H3,(H,38,47)
InChIKeyAVCYIDHBSKTGIP-UHFFFAOYSA-N
MW685.68 g/mol
LogP3.42
Rot. Bonds7

About 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 166140452) has the molecular formula C32H35F4N9O4 and a molecular weight of 685.68 g/mol. Its IUPAC name is 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 CID166140452
Molecular FormulaC32H35F4N9O4
Molecular Weight685.68 g/mol
Exact Mass685.27
IUPAC Name2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC(F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H35F4N9O4/c1-3-23-27(41-12-14-42(15-13-41)28(48)26-24(46)7-4-10-37-26)29(49)45-31(39-30(40-45)43-11-5-6-21(33)17-43)44(23)18-25(47)38-22-9-8-20(16-19(22)2)32(34,35)36/h4,7-10,16,21,46H,3,5-6,11-15,17-18H2,1-2H3,(H,38,47)
InChIKeyAVCYIDHBSKTGIP-UHFFFAOYSA-N
XLogP3.42
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 166140452) is 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC(F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 AVCYIDHBSKTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N9O4/c1-3-23-27(41-12-14-42(15-13-41)28(48)26-24(46)7-4-10-37-26)29(49)45-31(39-30(40-45)43-11-5-6-21(33)17-43)44(23)18-25(47)38-22-9-8-20(16-19(22)2)32(34,35)36/h4,7-10,16,21,46H,3,5-6,11-15,17-18H2,1-2H3,(H,38,47).
What are the key properties of 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 685.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-(3-fluoropiperidin-1-yl)-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 166140452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).