3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride

C88H93ClF3N21O13S4 — CID 165071006

About 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride

3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 165071006) has the molecular formula C88H93ClF3N21O13S4 and a molecular weight of 1873.56 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 165071006
• Molecular Formula: C88H93ClF3N21O13S4
• Molecular Weight: 1873.56 g/mol
• Exact Mass: 1871.58
• IUPAC Name: 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2c(C#N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCN(C(=O)NCC(F)(F)F)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCNC1.Cl
• InChI: InChI=1S/C24H27N5O4S.C23H25N5O4S.C22H21F3N6O3S.C19H19N5O2S.ClH/c1-24(2,3)33-23(30)28-12-10-18(16-28)27(4)21-17(14-25)15-26-22-20(21)11-13-29(22)34(31,32)19-8-6-5-7-9-19;1-23(2,3)32-22(29)27-11-9-17(15-27)26-20-16(13-24)14-25-21-19(20)10-12-28(21)33(30,31)18-7-5-4-6-8-18;1-29(16-7-9-30(13-16)21(32)28-14-22(23,24)25)19-15(11-26)12-27-20-18(19)8-10-31(20)35(33,34)17-5-3-2-4-6-17;1-23(15-7-9-21-13-15)18-14(11-20)12-22-19-17(18)8-10-24(19)27(25,26)16-5-3-2-4-6-16;/h5-9,11,13,15,18H,10,12,16H2,1-4H3;4-8,10,12,14,17H,9,11,15H2,1-3H3,(H,25,26);2-6,8,10,12,16H,7,9,13-14H2,1H3,(H,28,32);2-6,8,10,12,15,21H,7,9,13H2,1H3;1H
• InChIKey: MRCQHKGTRAWKNP-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 428.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.56
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride?

The IUPAC name of 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride (CID 165071006) is 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(Nc2c(C#N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCN(C(=O)NCC(F)(F)F)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)C1.CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CCNC1.Cl.

What is the InChIKey of 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is MRCQHKGTRAWKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C23H25N5O4S.C22H21F3N6O3S.C19H19N5O2S.ClH/c1-24(2,3)33-23(30)28-12-10-18(16-28)27(4)21-17(14-25)15-26-22-20(21)11-13-29(22)34(31,32)19-8-6-5-7-9-19;1-23(2,3)32-22(29)27-11-9-17(15-27)26-20-16(13-24)14-25-21-19(20)10-12-28(21)33(30,31)18-7-5-4-6-8-18;1-29(16-7-9-30(13-16)21(32)28-14-22(23,24)25)19-15(11-26)12-27-20-18(19)8-10-31(20)35(33,34)17-5-3-2-4-6-17;1-23(15-7-9-21-13-15)18-14(11-20)12-22-19-17(18)8-10-24(19)27(25,26)16-5-3-2-4-6-16;/h5-9,11,13,15,18H,10,12,16H2,1-4H3;4-8,10,12,14,17H,9,11,15H2,1-3H3,(H,25,26);2-6,8,10,12,16H,7,9,13-14H2,1H3,(H,28,32);2-6,8,10,12,15,21H,7,9,13H2,1H3;1H.

What are the key properties of 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride?

3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 1873.56 g/mol, XLogP of 12.45, 17 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-(benzenesulfonyl)-4-[methyl(pyrrolidin-3-yl)amino]pyrrolo[2,3-b]pyridine-5-carbonitrile;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 165071006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).