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

C29H31F3N8O2 — CID 58563414

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

2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563414) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-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-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563414
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: COCCN1CCCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C29H31F3N8O2/c1-20-27(12-21(16-35-20)13-28(41)25-15-23(4-5-34-25)29(30,31)32)40-19-26(36-37-40)22-14-24(18-33-17-22)39-7-3-6-38(8-9-39)10-11-42-2/h4-5,12,14-19H,3,6-11,13H2,1-2H3
• InChIKey: NYZRBSXTVSBOEV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-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-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563414) is 2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-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-methoxyethyl)-1,4-diazepan-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-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is COCCN1CCCN(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-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

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

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

2-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-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, 9 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-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).