5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile

C28H25F3N8O2 — CID 58563323

About 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile

5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile (PubChem CID 58563323) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile
• PubChem CID: 58563323
• Molecular Formula: C28H25F3N8O2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile
• SMILES: Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncc(C#N)c2)nn1
• InChI: InChI=1S/C28H25F3N8O2/c1-18-26(39-17-25(35-36-39)22-7-20(13-32)14-33-16-22)8-19(15-34-18)9-27(40)21-10-23(38-5-3-37(2)4-6-38)12-24(11-21)41-28(29,30)31/h7-8,10-12,14-17H,3-6,9H2,1-2H3
• InChIKey: KHUSRWXOSAPELS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 113.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile (CID 58563323) is 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncc(C#N)c2)nn1.

What is the InChIKey of 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile?

The InChIKey is KHUSRWXOSAPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-18-26(39-17-25(35-36-39)22-7-20(13-32)14-33-16-22)8-19(15-34-18)9-27(40)21-10-23(38-5-3-37(2)4-6-38)12-24(11-21)41-28(29,30)31/h7-8,10-12,14-17H,3-6,9H2,1-2H3.

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

5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile has a molecular weight of 562.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-methyl-5-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-oxoethyl]-3-pyridinyl]triazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).