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

C27H29F3N8O2 — CID 166140514

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

2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140514) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 166140514
• Molecular Formula: C27H29F3N8O2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1c(N2CCNCC2)c(=O)n2nc(-c3ccc(C)nc3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
• InChI: InChI=1S/C27H29F3N8O2/c1-4-21-23(36-11-9-31-10-12-36)25(40)38-26(34-24(35-38)18-6-5-17(3)32-14-18)37(21)15-22(39)33-20-8-7-19(13-16(20)2)27(28,29)30/h5-8,13-14,31H,4,9-12,15H2,1-3H3,(H,33,39)
• InChIKey: YXMGRSQKPRPIEJ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[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-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140514) is 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[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-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[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-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCNCC2)c(=O)n2nc(-c3ccc(C)nc3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.

What is the InChIKey of 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YXMGRSQKPRPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-4-21-23(36-11-9-31-10-12-36)25(40)38-26(34-24(35-38)18-6-5-17(3)32-14-18)37(21)15-22(39)33-20-8-7-19(13-16(20)2)27(28,29)30/h5-8,13-14,31H,4,9-12,15H2,1-3H3,(H,33,39).

What are the key properties of 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 554.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).