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

C40H44F5N9O5S — CID 162510227

About 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (PubChem CID 162510227) has the molecular formula C40H44F5N9O5S and a molecular weight of 857.91 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]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• PubChem CID: 162510227
• Molecular Formula: C40H44F5N9O5S
• Molecular Weight: 857.91 g/mol
• Exact Mass: 857.31
• IUPAC Name: 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC(=O)CN3CCC(CCOC4CCC(N5C(=S)N(c6cnc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C(F)(F)C3)c21
• InChI: InChI=1S/C40H44F5N9O5S/c1-38(2)36(58)53(24-17-28(40(43,44)45)30(18-46)47-19-24)37(60)54(38)23-7-9-25(10-8-23)59-16-14-22-13-15-52(21-39(22,41)42)20-32(56)48-29-6-4-5-26-33(50-51(3)34(26)29)27-11-12-31(55)49-35(27)57/h4-6,17,19,22-23,25,27H,7-16,20-21H2,1-3H3,(H,48,56)(H,49,55,57)
• InChIKey: QLTFENFZOZRBGI-UHFFFAOYSA-N
• XLogP: 5.40
• 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	857.91
LogP ≤ 5	5.40
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]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (CID 162510227) is 2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC(=O)CN3CCC(CCOC4CCC(N5C(=S)N(c6cnc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)C(F)(F)C3)c21.

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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The InChIKey is QLTFENFZOZRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F5N9O5S/c1-38(2)36(58)53(24-17-28(40(43,44)45)30(18-46)47-19-24)37(60)54(38)23-7-9-25(10-8-23)59-16-14-22-13-15-52(21-39(22,41)42)20-32(56)48-29-6-4-5-26-33(50-51(3)34(26)29)27-11-12-31(55)49-35(27)57/h4-6,17,19,22-23,25,27H,7-16,20-21H2,1-3H3,(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]-3,3-difluoropiperidin-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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide has a molecular weight of 857.91 g/mol, XLogP of 5.40, 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]-3,3-difluoropiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is sourced from PubChem (CID 162510227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).