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

C42H52ClF3N10O5S — CID 162510259

IUPAC2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
SMILESC[C@@H]1CN(CCCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.Cl
InChIInChI=1S/C42H51F3N10O5S.ClH/c1-24-21-52(22-25(2)53(24)23-35(57)48-32-9-6-8-29-36(50-51(5)37(29)32)30-14-15-34(56)49-38(30)58)16-7-17-60-28-12-10-26(11-13-28)55-40(61)54(39(59)41(55,3)4)27-18-31(42(43,44)45)33(19-46)47-20-27;/h6,8-9,18,20,24-26,28,30H,7,10-17,21-23H2,1-5H3,(H,48,57)(H,49,56,58);1H/t24-,25+,26?,28?,30?;
InChIKeyGEKDFFXWONFOHO-NUMDHVLPSA-N
MW901.46 g/mol
LogP5.26
Rot. Bonds11

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

2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride (PubChem CID 162510259) has the molecular formula C42H52ClF3N10O5S and a molecular weight of 901.46 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
PubChem CID162510259
Molecular FormulaC42H52ClF3N10O5S
Molecular Weight901.46 g/mol
Exact Mass900.35
IUPAC Name2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
SMILESC[C@@H]1CN(CCCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.Cl
InChIInChI=1S/C42H51F3N10O5S.ClH/c1-24-21-52(22-25(2)53(24)23-35(57)48-32-9-6-8-29-36(50-51(5)37(29)32)30-14-15-34(56)49-38(30)58)16-7-17-60-28-12-10-26(11-13-28)55-40(61)54(39(59)41(55,3)4)27-18-31(42(43,44)45)33(19-46)47-20-27;/h6,8-9,18,20,24-26,28,30H,7,10-17,21-23H2,1-5H3,(H,48,57)(H,49,56,58);1H/t24-,25+,26?,28?,30?;
InChIKeyGEKDFFXWONFOHO-NUMDHVLPSA-N
XLogP5.26
TPSA169.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?
The IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride (CID 162510259) is 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride is C[C@@H]1CN(CCCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.Cl.
What is the InChIKey of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?
The InChIKey is GEKDFFXWONFOHO-NUMDHVLPSA-N. The full InChI is InChI=1S/C42H51F3N10O5S.ClH/c1-24-21-52(22-25(2)53(24)23-35(57)48-32-9-6-8-29-36(50-51(5)37(29)32)30-14-15-34(56)49-38(30)58)16-7-17-60-28-12-10-26(11-13-28)55-40(61)54(39(59)41(55,3)4)27-18-31(42(43,44)45)33(19-46)47-20-27;/h6,8-9,18,20,24-26,28,30H,7,10-17,21-23H2,1-5H3,(H,48,57)(H,49,56,58);1H/t24-,25+,26?,28?,30?;.
What are the key properties of 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride?
2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride has a molecular weight of 901.46 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide;hydrochloride is sourced from PubChem (CID 162510259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).