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

C29H31F3N8O — CID 58563258

About 2-[6-methyl-5-[4-[5-(4-propan-2-yl-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-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563258) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-(4-propan-2-yl-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-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563258
• Molecular Formula: C29H31F3N8O
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-[6-methyl-5-[4-[5-(4-propan-2-yl-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(C)C)CC3)c2)nn1
• InChI: InChI=1S/C29H31F3N8O/c1-19(2)38-7-4-8-39(10-9-38)24-13-22(16-33-17-24)26-18-40(37-36-26)27-11-21(15-35-20(27)3)12-28(41)25-14-23(5-6-34-25)29(30,31)32/h5-6,11,13-19H,4,7-10,12H2,1-3H3
• InChIKey: VVAMHBNERUXJJO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 92.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.79
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-propan-2-yl-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-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563258) is 2-[6-methyl-5-[4-[5-(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)CC3)c2)nn1.

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

The InChIKey is VVAMHBNERUXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-19(2)38-7-4-8-39(10-9-38)24-13-22(16-33-17-24)26-18-40(37-36-26)27-11-21(15-35-20(27)3)12-28(41)25-14-23(5-6-34-25)29(30,31)32/h5-6,11,13-19H,4,7-10,12H2,1-3H3.

What are the key properties of 2-[6-methyl-5-[4-[5-(4-propan-2-yl-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-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 564.62 g/mol, XLogP of 4.79, 7 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-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).