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

C32H34F3N7O — CID 58563281

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

2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563281) has the molecular formula C32H34F3N7O and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563281
• Molecular Formula: C32H34F3N7O
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(CC3CC(N4CCN(C)CC4)C3)c2)nn1
• InChI: InChI=1S/C32H34F3N7O/c1-21-30(16-24(19-37-21)17-31(43)28-18-26(6-7-36-28)32(33,34)35)42-20-29(38-39-42)25-5-3-4-22(13-25)12-23-14-27(15-23)41-10-8-40(2)9-11-41/h3-7,13,16,18-20,23,27H,8-12,14-15,17H2,1-2H3
• InChIKey: WGHLKROWFQFWHI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563281) is 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(CC3CC(N4CCN(C)CC4)C3)c2)nn1.

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

The InChIKey is WGHLKROWFQFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O/c1-21-30(16-24(19-37-21)17-31(43)28-18-26(6-7-36-28)32(33,34)35)42-20-29(38-39-42)25-5-3-4-22(13-25)12-23-14-27(15-23)41-10-8-40(2)9-11-41/h3-7,13,16,18-20,23,27H,8-12,14-15,17H2,1-2H3.

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

2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 589.67 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-[3-[[3-(4-methylpiperazin-1-yl)cyclobutyl]methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).