2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide

C42H50F3N9O5S — CID 169321905

About 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide

2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (PubChem CID 169321905) has the molecular formula C42H50F3N9O5S and a molecular weight of 849.98 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• PubChem CID: 169321905
• Molecular Formula: C42H50F3N9O5S
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.36
• IUPAC Name: 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• SMILES: CC1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12
• InChI: InChI=1S/C42H50F3N9O5S/c1-23-17-25(18-24(2)52(23)22-35(56)48-32-8-6-7-29-36(50-51(5)37(29)32)30-13-14-34(55)49-38(30)57)15-16-59-28-11-9-26(10-12-28)54-40(60)53(39(58)41(54,3)4)27-19-31(42(43,44)45)33(20-46)47-21-27/h6-8,19,21,23-26,28,30H,9-18,22H2,1-5H3,(H,48,56)(H,49,55,57)
• InChIKey: MLIAVVGNLXJULT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 165.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The IUPAC name of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (CID 169321905) is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is CC1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.

What is the InChIKey of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The InChIKey is MLIAVVGNLXJULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3N9O5S/c1-23-17-25(18-24(2)52(23)22-35(56)48-32-8-6-7-29-36(50-51(5)37(29)32)30-13-14-34(55)49-38(30)57)15-16-59-28-11-9-26(10-12-28)54-40(60)53(39(58)41(54,3)4)27-19-31(42(43,44)45)33(20-46)47-21-27/h6-8,19,21,23-26,28,30H,9-18,22H2,1-5H3,(H,48,56)(H,49,55,57).

What are the key properties of 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide has a molecular weight of 849.98 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is sourced from PubChem (CID 169321905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).