4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

C136H151ClN26O23S6 — CID 91511335

About 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (PubChem CID 91511335) has the molecular formula C136H151ClN26O23S6 and a molecular weight of 2745.72 g/mol. Its IUPAC name is 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
• PubChem CID: 91511335
• Molecular Formula: C136H151ClN26O23S6
• Molecular Weight: 2745.72 g/mol
• Exact Mass: 2742.95
• IUPAC Name: 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
• SMILES: COOSc1c(C(=O)OC)c2nc(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C.Cc1ccc(C)c(OS(=O)Nc2cc(-c3nc4c(C#N)c(SOOc5ccccc5)c(Cl)n4[nH]3)ccc2N2CCOCC2)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)OCC)c3)[nH]n2c1-n1cc(NC(C)=O)cn1.[C-]#[N+]c1cn2c(-c3ccc(N4CCOCC4)c(C)c3)n[nH]c2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C45H54N10O9S.C34H37N5O6S3.C30H27ClN6O5S2.C27H33N5O3/c1-10-61-44(58)29(6)62-36-14-11-25(2)21-37(36)64-65(60)51-34-22-32(12-13-35(34)53-17-15-52(16-18-53)31(8)57)41-49-42-38(45(59)63-40-27(4)19-26(3)20-28(40)5)39(46-9)43(55(42)50-41)54-24-33(23-47-54)48-30(7)56;1-20-9-11-22(3)27(17-20)44-48(41)37-25-19-24(13-14-26(25)38-15-7-8-16-38)31-35-32-29(34(40)42-5)30(47-45-43-6)33(39(32)36-31)46-28-18-21(2)10-12-23(28)4;1-19-8-9-20(2)26(16-19)41-44(38)35-24-17-21(10-11-25(24)36-12-14-39-15-13-36)29-33-30-23(18-32)27(28(31)37(30)34-29)43-42-40-22-6-4-3-5-7-22;1-16-12-18(3)24(19(4)13-16)35-27(33)23-21(28-5)15-32-25(29-30-26(23)32)20-6-7-22(17(2)14-20)31-8-10-34-11-9-31/h11-14,21-24,26-29,40,51H,10,15-20H2,1-8H3,(H,48,56)(H,49,50);9-14,17-19,37H,7-8,15-16H2,1-6H3,(H,35,36);3-11,16-17,35H,12-15H2,1-2H3,(H,33,34);6-7,14-16,18-19,24,30H,8-13H2,1-4H3
• InChIKey: ZLHLTIXOQGOFHJ-UHFFFAOYSA-N
• XLogP: 26.03
• TPSA: 529.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2745.72
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The IUPAC name of 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (CID 91511335) is 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is COOSc1c(C(=O)OC)c2nc(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C.Cc1ccc(C)c(OS(=O)Nc2cc(-c3nc4c(C#N)c(SOOc5ccccc5)c(Cl)n4[nH]3)ccc2N2CCOCC2)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)OCC)c3)[nH]n2c1-n1cc(NC(C)=O)cn1.[C-]#[N+]c1cn2c(-c3ccc(N4CCOCC4)c(C)c3)n[nH]c2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

The InChIKey is ZLHLTIXOQGOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N10O9S.C34H37N5O6S3.C30H27ClN6O5S2.C27H33N5O3/c1-10-61-44(58)29(6)62-36-14-11-25(2)21-37(36)64-65(60)51-34-22-32(12-13-35(34)53-17-15-52(16-18-53)31(8)57)41-49-42-38(45(59)63-40-27(4)19-26(3)20-28(40)5)39(46-9)43(55(42)50-41)54-24-33(23-47-54)48-30(7)56;1-20-9-11-22(3)27(17-20)44-48(41)37-25-19-24(13-14-26(25)38-15-7-8-16-38)31-35-32-29(34(40)42-5)30(47-45-43-6)33(39(32)36-31)46-28-18-21(2)10-12-23(28)4;1-19-8-9-20(2)26(16-19)41-44(38)35-24-17-21(10-11-25(24)36-12-14-39-15-13-36)29-33-30-23(18-32)27(28(31)37(30)34-29)43-42-40-22-6-4-3-5-7-22;1-16-12-18(3)24(19(4)13-16)35-27(33)23-21(28-5)15-32-25(29-30-26(23)32)20-6-7-22(17(2)14-20)31-8-10-34-11-9-31/h11-14,21-24,26-29,40,51H,10,15-20H2,1-8H3,(H,48,56)(H,49,50);9-14,17-19,37H,7-8,15-16H2,1-6H3,(H,35,36);3-11,16-17,35H,12-15H2,1-2H3,(H,33,34);6-7,14-16,18-19,24,30H,8-13H2,1-4H3.

What are the key properties of 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?

4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate has a molecular weight of 2745.72 g/mol, XLogP of 26.03, 40 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-chloro-7-cyano-6-phenylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]morpholine;methyl 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-5-(2,5-dimethylphenyl)sulfanyl-6-methylperoxysulfanyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(4-acetamidopyrazol-1-yl)-2-[4-(4-acetylpiperazin-1-yl)-3-[[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-3-(3-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).