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

C26H26F3N7O2S — CID 58563233

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

2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563233) has the molecular formula C26H26F3N7O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563233
• Molecular Formula: C26H26F3N7O2S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: Cc1ncc(-c2cn(-c3cc(CC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1
• InChI: InChI=1S/C26H26F3N7O2S/c1-16-23(36-15-22(32-33-36)25-14-31-17(2)39-25)8-18(13-30-16)9-24(37)19-10-20(35-6-4-34(3)5-7-35)12-21(11-19)38-26(27,28)29/h8,10-15H,4-7,9H2,1-3H3
• InChIKey: HDSXLGDZRUHYJL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 89.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563233) is 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

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

The canonical SMILES for 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(-c2cn(-c3cc(CC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)s1.

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

The InChIKey is HDSXLGDZRUHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S/c1-16-23(36-15-22(32-33-36)25-14-31-17(2)39-25)8-18(13-30-16)9-24(37)19-10-20(35-6-4-34(3)5-7-35)12-21(11-19)38-26(27,28)29/h8,10-15H,4-7,9H2,1-3H3.

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

2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 557.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).