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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

C33H36F3N9O5 — CID 166141000

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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C33H36F3N9O5/c1-4-23-28(42-14-16-43(17-15-42)30(48)27-24(46)6-5-13-37-27)31(49)45-32(40-29(41-45)20-7-9-21(50-3)10-8-20)44(23)18-26(47)39-22-11-12-25(33(34,35)36)38-19(22)2/h5-7,11-13,21,46H,4,8-10,14-18H2,1-3H3,(H,39,47)
InChIKeyWXTHTVIGGONCNP-UHFFFAOYSA-N
MW695.70 g/mol
LogP3.46
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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166141000) has the molecular formula C33H36F3N9O5 and a molecular weight of 695.70 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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID166141000
Molecular FormulaC33H36F3N9O5
Molecular Weight695.70 g/mol
Exact Mass695.28
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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C33H36F3N9O5/c1-4-23-28(42-14-16-43(17-15-42)30(48)27-24(46)6-5-13-37-27)31(49)45-32(40-29(41-45)20-7-9-21(50-3)10-8-20)44(23)18-26(47)39-22-11-12-25(33(34,35)36)38-19(22)2/h5-7,11-13,21,46H,4,8-10,14-18H2,1-3H3,(H,39,47)
InChIKeyWXTHTVIGGONCNP-UHFFFAOYSA-N
XLogP3.46
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166141000) 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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C.
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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is WXTHTVIGGONCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O5/c1-4-23-28(42-14-16-43(17-15-42)30(48)27-24(46)6-5-13-37-27)31(49)45-32(40-29(41-45)20-7-9-21(50-3)10-8-20)44(23)18-26(47)39-22-11-12-25(33(34,35)36)38-19(22)2/h5-7,11-13,21,46H,4,8-10,14-18H2,1-3H3,(H,39,47).
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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 695.70 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166141000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).