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

C27H27F3N8O — CID 58563221

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

2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563221) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563221
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-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(N3CCCN(C)CC3)c2)nn1
• InChI: InChI=1S/C27H27F3N8O/c1-18-25(10-19(14-33-18)11-26(39)23-13-21(4-5-32-23)27(28,29)30)38-17-24(34-35-38)20-12-22(16-31-15-20)37-7-3-6-36(2)8-9-37/h4-5,10,12-17H,3,6-9,11H2,1-2H3
• InChIKey: IAEACDRERVNCAQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 92.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563221) is 2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-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-methyl-1,4-diazepan-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(N3CCCN(C)CC3)c2)nn1.

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

The InChIKey is IAEACDRERVNCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-25(10-19(14-33-18)11-26(39)23-13-21(4-5-32-23)27(28,29)30)38-17-24(34-35-38)20-12-22(16-31-15-20)37-7-3-6-36(2)8-9-37/h4-5,10,12-17H,3,6-9,11H2,1-2H3.

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

2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 536.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).