4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C186H193F12N33O21S3 — CID 165022329

IUPAC4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC)CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(Cc6ccc(-n7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(N7C(=S)N(c8cnc(C#N)c(C(F)(F)F)c8)C(=O)C78CCC8)cn6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H48F3N7O5.C47H51F3N8O6S.C45H46F3N9O5S.C45H48F3N9O5S/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)28-32-18-20-55(21-19-32)27-31-9-12-34(13-10-31)57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-5-55(33-20-35(21-33)64-34-10-11-36-37(23-34)43(61)58(42(36)60)39-12-6-28(2)53-41(39)59)26-29-14-16-54(17-15-29)18-19-63-40-13-7-30(25-52-40)27-56-45(65)57(44(62)46(56,3)4)32-9-8-31(24-51)38(22-32)47(48,49)50;1-25(2)54(29-17-32(18-29)62-31-7-8-33-34(20-31)41(60)56(40(33)59)37-9-5-26(3)52-39(37)58)24-27-11-15-53(16-12-27)38-10-6-28(22-51-38)57-43(63)55(42(61)44(57)13-4-14-44)30-19-35(45(46,47)48)36(21-49)50-23-30;1-28-4-10-37(39(58)51-28)57-40(59)34-9-8-32(22-35(34)41(57)60)54-18-16-53(17-19-54)26-29-12-14-52(15-13-29)20-21-62-38-11-5-30(25-50-38)27-55-43(63)56(42(61)44(55,2)3)33-7-6-31(24-49)36(23-33)45(46,47)48/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);7-11,13,22-23,25,29,33,35,39H,2,5-6,12,14-21,26-27H2,1,3-4H3,(H,53,59);6-8,10,19-20,22-23,25,27,29,32,37H,3-5,9,11-18,24H2,1-2H3,(H,52,58);5-9,11,22-23,25,29,37H,1,4,10,12-21,26-27H2,2-3H3,(H,51,58)
InChIKeyLIVGBCNMCYCUEX-UHFFFAOYSA-N
MW3550.98 g/mol
LogP25.43
Rot. Bonds46

About 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 165022329) has the molecular formula C186H193F12N33O21S3 and a molecular weight of 3550.98 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID165022329
Molecular FormulaC186H193F12N33O21S3
Molecular Weight3550.98 g/mol
Exact Mass3548.40
IUPAC Name4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC)CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(Cc6ccc(-n7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(N7C(=S)N(c8cnc(C#N)c(C(F)(F)F)c8)C(=O)C78CCC8)cn6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H48F3N7O5.C47H51F3N8O6S.C45H46F3N9O5S.C45H48F3N9O5S/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)28-32-18-20-55(21-19-32)27-31-9-12-34(13-10-31)57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-5-55(33-20-35(21-33)64-34-10-11-36-37(23-34)43(61)58(42(36)60)39-12-6-28(2)53-41(39)59)26-29-14-16-54(17-15-29)18-19-63-40-13-7-30(25-52-40)27-56-45(65)57(44(62)46(56,3)4)32-9-8-31(24-51)38(22-32)47(48,49)50;1-25(2)54(29-17-32(18-29)62-31-7-8-33-34(20-31)41(60)56(40(33)59)37-9-5-26(3)52-39(37)58)24-27-11-15-53(16-12-27)38-10-6-28(22-51-38)57-43(63)55(42(61)44(57)13-4-14-44)30-19-35(45(46,47)48)36(21-49)50-23-30;1-28-4-10-37(39(58)51-28)57-40(59)34-9-8-32(22-35(34)41(57)60)54-18-16-53(17-19-54)26-29-12-14-52(15-13-29)20-21-62-38-11-5-30(25-50-38)27-55-43(63)56(42(61)44(55,2)3)33-7-6-31(24-49)36(23-33)45(46,47)48/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);7-11,13,22-23,25,29,33,35,39H,2,5-6,12,14-21,26-27H2,1,3-4H3,(H,53,59);6-8,10,19-20,22-23,25,27,29,32,37H,3-5,9,11-18,24H2,1-2H3,(H,52,58);5-9,11,22-23,25,29,37H,1,4,10,12-21,26-27H2,2-3H3,(H,51,58)
InChIKeyLIVGBCNMCYCUEX-UHFFFAOYSA-N
XLogP25.43
TPSA585.53 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds46
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003550.98
LogP ≤ 525.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[3-[ethyl-[[1-[2-[[5-[[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-2-pyridinyl]oxy]ethyl]piperidin-4-yl]methyl]amino]cyclobutyl]oxyisoindole-1,3-dione
CID 165091397
4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 167060862
2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
CID 165023948
5-[4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenoxy]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162438639
3-chloro-5-[5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 134413917
4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 135273199
4-[4,4-dimethyl-3-[4-[2-[4-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,1,3-trioxo-1,2-benzothiazol-6-yl]propyl]piperazin-1-yl]ethoxy]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 157474445
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 162681899
N-[4-(4-cyano-3-ethoxyphenoxy)cyclohexyl]-5-[4-[[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 163268213
3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 165101546
6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162438744
5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130246025

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 165022329) is 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC)CC5CCN(CCOc6ccc(CN7C(=S)N(c8ccc(C#N)c(C(F)(F)F)c8)C(=O)C7(C)C)cn6)CC5)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(Cc6ccc(-n7c(=O)n(-c8ccc(C#N)c(C(F)(F)F)c8)c8ccccc87)cc6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(OC4CC(N(CC5CCN(c6ccc(N7C(=S)N(c8cnc(C#N)c(C(F)(F)F)c8)C(=O)C78CCC8)cn6)CC5)C(C)C)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is LIVGBCNMCYCUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F3N7O5.C47H51F3N8O6S.C45H46F3N9O5S.C45H48F3N9O5S/c1-29(2)56(36-22-38(23-36)64-37-15-16-39-40(25-37)47(62)59(46(39)61)44-17-8-30(3)54-45(44)60)28-32-18-20-55(21-19-32)27-31-9-12-34(13-10-31)57-42-6-4-5-7-43(42)58(48(57)63)35-14-11-33(26-53)41(24-35)49(50,51)52;1-5-55(33-20-35(21-33)64-34-10-11-36-37(23-34)43(61)58(42(36)60)39-12-6-28(2)53-41(39)59)26-29-14-16-54(17-15-29)18-19-63-40-13-7-30(25-52-40)27-56-45(65)57(44(62)46(56,3)4)32-9-8-31(24-51)38(22-32)47(48,49)50;1-25(2)54(29-17-32(18-29)62-31-7-8-33-34(20-31)41(60)56(40(33)59)37-9-5-26(3)52-39(37)58)24-27-11-15-53(16-12-27)38-10-6-28(22-51-38)57-43(63)55(42(61)44(57)13-4-14-44)30-19-35(45(46,47)48)36(21-49)50-23-30;1-28-4-10-37(39(58)51-28)57-40(59)34-9-8-32(22-35(34)41(57)60)54-18-16-53(17-19-54)26-29-12-14-52(15-13-29)20-21-62-38-11-5-30(25-50-38)27-55-43(63)56(42(61)44(55,2)3)33-7-6-31(24-49)36(23-33)45(46,47)48/h4-7,9-16,24-25,29,32,36,38,44H,3,8,17-23,27-28H2,1-2H3,(H,54,60);7-11,13,22-23,25,29,33,35,39H,2,5-6,12,14-21,26-27H2,1,3-4H3,(H,53,59);6-8,10,19-20,22-23,25,27,29,32,37H,3-5,9,11-18,24H2,1-2H3,(H,52,58);5-9,11,22-23,25,29,37H,1,4,10,12-21,26-27H2,2-3H3,(H,51,58).
What are the key properties of 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 3550.98 g/mol, XLogP of 25.43, 46 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[[6-[2-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[[6-[2-[4-[[ethyl-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[4-[[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]methyl]phenyl]-2-oxobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;5-[5-[6-[4-[[[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 165022329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).