4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C138H140F12N32O12S4 — CID 165026961

IUPAC4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)CC4)ccc3OCC)nn12
InChIInChI=1S/C36H37F3N8O3S.C35H37F3N8O3S.C34H33F3N8O3S.C33H33F3N8O3S/c1-4-7-29-41-21(3)30-32(48)42-31(43-47(29)30)26-18-24(10-11-28(26)50-5-2)44-16-12-23(13-17-44)46-34(51)45(33(49)35(46)14-6-15-35)25-9-8-22(20-40)27(19-25)36(37,38)39;1-6-8-28-40-20(3)29-31(47)41-30(42-46(28)29)25-17-23(11-12-27(25)49-7-2)43-15-13-22(14-16-43)45-33(50)44(32(48)34(45,4)5)24-10-9-21(19-39)26(18-24)35(36,37)38;1-4-7-27-39-19(3)28-30(46)40-29(41-45(27)28)24-14-21(10-11-26(24)48-5-2)42-17-23(18-42)44-32(49)43(31(47)33(44)12-6-13-33)22-9-8-20(16-38)25(15-22)34(35,36)37;1-6-8-26-38-18(3)27-29(45)39-28(40-44(26)27)23-13-20(11-12-25(23)47-7-2)41-16-22(17-41)43-31(48)42(30(46)32(43,4)5)21-10-9-19(15-37)24(14-21)33(34,35)36/h8-11,18-19,23H,4-7,12-17H2,1-3H3,(H,42,43,48);9-12,17-18,22H,6-8,13-16H2,1-5H3,(H,41,42,47);8-11,14-15,23H,4-7,12-13,17-18H2,1-3H3,(H,40,41,46);9-14,22H,6-8,16-17H2,1-5H3,(H,39,40,45)
InChIKeyMAUZGEIVDPJGCX-UHFFFAOYSA-N
MW2795.09 g/mol
LogP22.79
Rot. Bonds32

About 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 165026961) has the molecular formula C138H140F12N32O12S4 and a molecular weight of 2795.09 g/mol. Its IUPAC name is 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID165026961
Molecular FormulaC138H140F12N32O12S4
Molecular Weight2795.09 g/mol
Exact Mass2793.00
IUPAC Name4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)CC4)ccc3OCC)nn12
InChIInChI=1S/C36H37F3N8O3S.C35H37F3N8O3S.C34H33F3N8O3S.C33H33F3N8O3S/c1-4-7-29-41-21(3)30-32(48)42-31(43-47(29)30)26-18-24(10-11-28(26)50-5-2)44-16-12-23(13-17-44)46-34(51)45(33(49)35(46)14-6-15-35)25-9-8-22(20-40)27(19-25)36(37,38)39;1-6-8-28-40-20(3)29-31(47)41-30(42-46(28)29)25-17-23(11-12-27(25)49-7-2)43-15-13-22(14-16-43)45-33(50)44(32(48)34(45,4)5)24-10-9-21(19-39)26(18-24)35(36,37)38;1-4-7-27-39-19(3)28-30(46)40-29(41-45(27)28)24-14-21(10-11-26(24)48-5-2)42-17-23(18-42)44-32(49)43(31(47)33(44)12-6-13-33)22-9-8-20(16-38)25(15-22)34(35,36)37;1-6-8-26-38-18(3)27-29(45)39-28(40-44(26)27)23-13-20(11-12-25(23)47-7-2)41-16-22(17-41)43-31(48)42(30(46)32(43,4)5)21-10-9-19(15-37)24(14-21)33(34,35)36/h8-11,18-19,23H,4-7,12-17H2,1-3H3,(H,42,43,48);9-12,17-18,22H,6-8,13-16H2,1-5H3,(H,41,42,47);8-11,14-15,23H,4-7,12-13,17-18H2,1-3H3,(H,40,41,46);9-14,22H,6-8,16-17H2,1-5H3,(H,39,40,45)
InChIKeyMAUZGEIVDPJGCX-UHFFFAOYSA-N
XLogP22.79
TPSA491.44 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002795.09
LogP ≤ 522.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 165026961) is 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(N4CCC(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)CC4)ccc3OCC)nn12.
What is the InChIKey of 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MAUZGEIVDPJGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3S.C35H37F3N8O3S.C34H33F3N8O3S.C33H33F3N8O3S/c1-4-7-29-41-21(3)30-32(48)42-31(43-47(29)30)26-18-24(10-11-28(26)50-5-2)44-16-12-23(13-17-44)46-34(51)45(33(49)35(46)14-6-15-35)25-9-8-22(20-40)27(19-25)36(37,38)39;1-6-8-28-40-20(3)29-31(47)41-30(42-46(28)29)25-17-23(11-12-27(25)49-7-2)43-15-13-22(14-16-43)45-33(50)44(32(48)34(45,4)5)24-10-9-21(19-39)26(18-24)35(36,37)38;1-4-7-27-39-19(3)28-30(46)40-29(41-45(27)28)24-14-21(10-11-26(24)48-5-2)42-17-23(18-42)44-32(49)43(31(47)33(44)12-6-13-33)22-9-8-20(16-38)25(15-22)34(35,36)37;1-6-8-26-38-18(3)27-29(45)39-28(40-44(26)27)23-13-20(11-12-25(23)47-7-2)41-16-22(17-41)43-31(48)42(30(46)32(43,4)5)21-10-9-19(15-37)24(14-21)33(34,35)36/h8-11,18-19,23H,4-7,12-17H2,1-3H3,(H,42,43,48);9-12,17-18,22H,6-8,13-16H2,1-5H3,(H,41,42,47);8-11,14-15,23H,4-7,12-13,17-18H2,1-3H3,(H,40,41,46);9-14,22H,6-8,16-17H2,1-5H3,(H,39,40,45).
What are the key properties of 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 2795.09 g/mol, XLogP of 22.79, 32 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]azetidin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[3-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[5-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperidin-4-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 165026961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).