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

C30H33F3N8O2 — CID 58563284

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

2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563284) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563284
• Molecular Formula: C30H33F3N8O2
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(CCOC(C)C)CC3)c2)nn1
• InChI: InChI=1S/C30H33F3N8O2/c1-20(2)43-11-10-39-6-8-40(9-7-39)25-14-23(17-34-18-25)27-19-41(38-37-27)28-12-22(16-36-21(28)3)13-29(42)26-15-24(4-5-35-26)30(31,32)33/h4-5,12,14-20H,6-11,13H2,1-3H3
• InChIKey: QEAOPAZSIJZXKX-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563284) is 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(CCOC(C)C)CC3)c2)nn1.

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

The InChIKey is QEAOPAZSIJZXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-20(2)43-11-10-39-6-8-40(9-7-39)25-14-23(17-34-18-25)27-19-41(38-37-27)28-12-22(16-36-21(28)3)13-29(42)26-15-24(4-5-35-26)30(31,32)33/h4-5,12,14-20H,6-11,13H2,1-3H3.

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

2-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 594.64 g/mol, XLogP of 4.42, 10 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-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).