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

C28H28F3N7O3 — CID 58563606

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

2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563606) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563606
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
• SMILES: COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1
• InChI: InChI=1S/C28H28F3N7O3/c1-18-26(38-17-25(34-35-38)21-12-24(40-3)16-32-15-21)8-19(14-33-18)9-27(39)20-10-22(37-6-4-36(2)5-7-37)13-23(11-20)41-28(29,30)31/h8,10-17H,4-7,9H2,1-3H3
• InChIKey: XTBARVYXIUNCHG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 98.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563606) is 2-[5-[4-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1.

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

The InChIKey is XTBARVYXIUNCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-18-26(38-17-25(34-35-38)21-12-24(40-3)16-32-15-21)8-19(14-33-18)9-27(39)20-10-22(37-6-4-36(2)5-7-37)13-23(11-20)41-28(29,30)31/h8,10-17H,4-7,9H2,1-3H3.

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

2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 567.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).