2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride

C41H50ClF3N10O5S — CID 162529703

About 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride

2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride (PubChem CID 162529703) has the molecular formula C41H50ClF3N10O5S and a molecular weight of 887.43 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
• PubChem CID: 162529703
• Molecular Formula: C41H50ClF3N10O5S
• Molecular Weight: 887.43 g/mol
• Exact Mass: 886.33
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.Cl
• InChI: InChI=1S/C41H49F3N10O5S.ClH/c1-24-21-50(22-25(2)52(24)23-34(56)46-32-8-6-7-30-35(32)49(5)48-36(30)51-16-15-33(55)47-38(51)58)17-18-59-29-13-11-27(12-14-29)54-39(60)53(37(57)40(54,3)4)28-10-9-26(20-45)31(19-28)41(42,43)44;/h6-10,19,24-25,27,29H,11-18,21-23H2,1-5H3,(H,46,56)(H,47,55,58);1H/t24-,25+,27?,29?
• InChIKey: JHVUWMHPMYWUJW-SEPLRFCPSA-N
• XLogP: 5.41
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride (CID 162529703) is 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride is C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.Cl.

What is the InChIKey of 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?

The InChIKey is JHVUWMHPMYWUJW-SEPLRFCPSA-N. The full InChI is InChI=1S/C41H49F3N10O5S.ClH/c1-24-21-50(22-25(2)52(24)23-34(56)46-32-8-6-7-30-35(32)49(5)48-36(30)51-16-15-33(55)47-38(51)58)17-18-59-29-13-11-27(12-14-29)54-39(60)53(37(57)40(54,3)4)28-10-9-26(20-45)31(19-28)41(42,43)44;/h6-10,19,24-25,27,29H,11-18,21-23H2,1-5H3,(H,46,56)(H,47,55,58);1H/t24-,25+,27?,29?;.

What are the key properties of 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?

2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride has a molecular weight of 887.43 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride is sourced from PubChem (CID 162529703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).