2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C33H35F3N8O5 — CID 166140734

IUPAC2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-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=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N8O5/c1-3-24-28(41-15-17-42(18-16-41)30(47)27-25(45)5-4-14-37-27)31(48)44-32(39-29(40-44)20-6-12-23(49-2)13-7-20)43(24)19-26(46)38-22-10-8-21(9-11-22)33(34,35)36/h4-6,8-11,14,23,45H,3,7,12-13,15-19H2,1-2H3,(H,38,46)
InChIKeyRKHVYCLLIKHDQV-UHFFFAOYSA-N
MW680.69 g/mol
LogP3.76
Rot. Bonds8

About 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140734) has the molecular formula C33H35F3N8O5 and a molecular weight of 680.69 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140734
Molecular FormulaC33H35F3N8O5
Molecular Weight680.69 g/mol
Exact Mass680.27
IUPAC Name2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-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=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N8O5/c1-3-24-28(41-15-17-42(18-16-41)30(47)27-25(45)5-4-14-37-27)31(48)44-32(39-29(40-44)20-6-12-23(49-2)13-7-20)43(24)19-26(46)38-22-10-8-21(9-11-22)33(34,35)36/h4-6,8-11,14,23,45H,3,7,12-13,15-19H2,1-2H3,(H,38,46)
InChIKeyRKHVYCLLIKHDQV-UHFFFAOYSA-N
XLogP3.76
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140734) is 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-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-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-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=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RKHVYCLLIKHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O5/c1-3-24-28(41-15-17-42(18-16-41)30(47)27-25(45)5-4-14-37-27)31(48)44-32(39-29(40-44)20-6-12-23(49-2)13-7-20)43(24)19-26(46)38-22-10-8-21(9-11-22)33(34,35)36/h4-6,8-11,14,23,45H,3,7,12-13,15-19H2,1-2H3,(H,38,46).
What are the key properties of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 680.69 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(4-methoxycyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).