2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C29H31F3N8O2 — CID 58563230

About 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563230) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563230
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: CCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C29H31F3N8O2/c1-3-42-11-10-38-6-8-39(9-7-38)24-14-22(17-33-18-24)26-19-40(37-36-26)27-12-21(16-35-20(27)2)13-28(41)25-15-23(4-5-34-25)29(30,31)32/h4-5,12,14-19H,3,6-11,13H2,1-2H3
• InChIKey: LOOOSFYWQCGBCE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563230) is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is CCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.

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

The InChIKey is LOOOSFYWQCGBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-3-42-11-10-38-6-8-39(9-7-38)24-14-22(17-33-18-24)26-19-40(37-36-26)27-12-21(16-35-20(27)2)13-28(41)25-15-23(4-5-34-25)29(30,31)32/h4-5,12,14-19H,3,6-11,13H2,1-2H3.

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

2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 580.62 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).