2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide

C42H51F3N10O5S — CID 163683986

IUPAC2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide
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(N3CCC(=O)CC3=O)nn(C)c12
InChIInChI=1S/C42H51F3N10O5S/c1-25-22-51(23-26(2)53(25)24-35(57)48-33-9-6-8-31-37(33)50(5)49-38(31)52-16-14-29(56)19-36(52)58)15-7-17-60-30-12-10-27(11-13-30)55-40(61)54(39(59)41(55,3)4)28-18-32(42(43,44)45)34(20-46)47-21-28/h6,8-9,18,21,25-27,30H,7,10-17,19,22-24H2,1-5H3,(H,48,57)/t25-,26+,27?,30?
InChIKeyJNFHPNMWZUUDHM-MYWNGKSDSA-N
MW865.00 g/mol
LogP5.02
Rot. Bonds11

About 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide

2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide (PubChem CID 163683986) has the molecular formula C42H51F3N10O5S and a molecular weight of 865.00 g/mol. Its IUPAC name is 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide
PubChem CID163683986
Molecular FormulaC42H51F3N10O5S
Molecular Weight865.00 g/mol
Exact Mass864.37
IUPAC Name2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide
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(N3CCC(=O)CC3=O)nn(C)c12
InChIInChI=1S/C42H51F3N10O5S/c1-25-22-51(23-26(2)53(25)24-35(57)48-33-9-6-8-31-37(33)50(5)49-38(31)52-16-14-29(56)19-36(52)58)15-7-17-60-30-12-10-27(11-13-30)55-40(61)54(39(59)41(55,3)4)28-18-32(42(43,44)45)34(20-46)47-21-28/h6,8-9,18,21,25-27,30H,7,10-17,19,22-24H2,1-5H3,(H,48,57)/t25-,26+,27?,30?
InChIKeyJNFHPNMWZUUDHM-MYWNGKSDSA-N
XLogP5.02
TPSA160.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide?
The IUPAC name of 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide (CID 163683986) is 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide.
What is the SMILES notation for 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide?
The canonical SMILES for 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide 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(N3CCC(=O)CC3=O)nn(C)c12.
What is the InChIKey of 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide?
The InChIKey is JNFHPNMWZUUDHM-MYWNGKSDSA-N. The full InChI is InChI=1S/C42H51F3N10O5S/c1-25-22-51(23-26(2)53(25)24-35(57)48-33-9-6-8-31-37(33)50(5)49-38(31)52-16-14-29(56)19-36(52)58)15-7-17-60-30-12-10-27(11-13-30)55-40(61)54(39(59)41(55,3)4)28-18-32(42(43,44)45)34(20-46)47-21-28/h6,8-9,18,21,25-27,30H,7,10-17,19,22-24H2,1-5H3,(H,48,57)/t25-,26+,27?,30?.
What are the key properties of 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide?
2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide has a molecular weight of 865.00 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-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-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide is sourced from PubChem (CID 163683986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).