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

C₂₈H₃₁F₃N₈O₂ — CID 58563484

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563484) has the molecular formula C₂₈H₃₁F₃N₈O₂ and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563484
• Molecular Formula: C₂₈H₃₁F₃N₈O₂
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: CCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1
• InChI: InChI=1S/C28H31F3N8O2/c1-5-37-6-8-38(9-7-37)22-12-21(13-23(14-22)41-28(29,30)31)27(40)11-20-10-26(18(2)32-15-20)39-17-25(34-35-39)24-16-33-36(4)19(24)3/h10,12-17H,5-9,11H2,1-4H3
• InChIKey: NNTJFZCVBMNFEV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 94.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.15
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-ethylpiperazin-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-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563484) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is CCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1.

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

The InChIKey is NNTJFZCVBMNFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-5-37-6-8-38(9-7-37)22-12-21(13-23(14-22)41-28(29,30)31)27(40)11-20-10-26(18(2)32-15-20)39-17-25(34-35-39)24-16-33-36(4)19(24)3/h10,12-17H,5-9,11H2,1-4H3.

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 568.60 g/mol, XLogP of 4.15, 8 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-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58563484 — identifiers, structure, computed properties (public domain)

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