2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone

C₂₇H₂₉F₃N₈O₂ — CID 58563499

About 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563499) has the molecular formula C₂₇H₂₉F₃N₈O₂ and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563499
• Molecular Formula: C₂₇H₂₉F₃N₈O₂
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C27H29F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(37-7-5-35(3)6-8-37)13-22(12-20)40-27(28,29)30/h9,11-16H,5-8,10H2,1-4H3
• InChIKey: PDLAEFZOYNXFEJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 94.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563499) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

What is the SMILES notation for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is PDLAEFZOYNXFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(37-7-5-35(3)6-8-37)13-22(12-20)40-27(28,29)30/h9,11-16H,5-8,10H2,1-4H3.

What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 554.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58563499 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.