1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide

C105H125F6IN25O13S3- — CID 165038581

About 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide

1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide (PubChem CID 165038581) has the molecular formula C105H125F6IN25O13S3- and a molecular weight of 2282.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide
• PubChem CID: 165038581
• Molecular Formula: C105H125F6IN25O13S3-
• Molecular Weight: 2282.41 g/mol
• Exact Mass: 2280.80
• IUPAC Name: 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide
• SMILES: CCN.CN[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)OCc2ccccc2)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1C.[H][H].[H][H].[I-]
• InChI: InChI=1S/C28H27N5O4S.C23H23F3N6O3S.C20H21N5O2S.C17H19F3N6O.C14H20N2O2.C2H7N.CH4O.HI.2H2/c1-20-17-32(28(34)37-19-21-10-6-4-7-11-21)18-25(20)31(3)26-23-14-15-33(27(23)30-16-24(26)29-2)38(35,36)22-12-8-5-9-13-22;1-15-12-31(22(33)29-14-23(24,25)26)13-19(15)30(3)20-17-9-10-32(21(17)28-11-18(20)27-2)36(34,35)16-7-5-4-6-8-16;1-14-11-22-13-18(14)24(3)19-16-9-10-25(20(16)23-12-17(19)21-2)28(26,27)15-7-5-4-6-8-15;1-10-7-26(16(27)24-9-17(18,19)20)8-13(10)25(3)14-11-4-5-22-15(11)23-6-12(14)21-2;1-11-8-16(9-13(11)15-2)14(17)18-10-12-6-4-3-5-7-12;1-2-3;1-2;;;/h4-16,20,25H,17-19H2,1,3H3;4-11,15,19H,12-14H2,1,3H3,(H,29,33);4-10,12,14,18,22H,11,13H2,1,3H3;4-6,10,13H,7-9H2,1,3H3,(H,22,23)(H,24,27);3-7,11,13,15H,8-10H2,1-2H3;2-3H2,1H3;2H,1H3;3*1H/p-1/t20-,25?;15-,19?;14-,18?;10-,13?;11-,13+;;;;;/m11111...../s1
• InChIKey: WBNXWBARPDZKMX-SQCGURAQSA-M
• XLogP: 13.71
• TPSA: 409.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.41
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide?

The IUPAC name of 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide (CID 165038581) is 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide.

What is the SMILES notation for 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide?

The canonical SMILES for 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide is CCN.CN[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C.CO.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CN(C(=O)OCc2ccccc2)C[C@H]1C.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CNC[C@H]1C.[H][H].[H][H].[I-].

What is the InChIKey of 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide?

The InChIKey is WBNXWBARPDZKMX-SQCGURAQSA-M. The full InChI is InChI=1S/C28H27N5O4S.C23H23F3N6O3S.C20H21N5O2S.C17H19F3N6O.C14H20N2O2.C2H7N.CH4O.HI.2H2/c1-20-17-32(28(34)37-19-21-10-6-4-7-11-21)18-25(20)31(3)26-23-14-15-33(27(23)30-16-24(26)29-2)38(35,36)22-12-8-5-9-13-22;1-15-12-31(22(33)29-14-23(24,25)26)13-19(15)30(3)20-17-9-10-32(21(17)28-11-18(20)27-2)36(34,35)16-7-5-4-6-8-16;1-14-11-22-13-18(14)24(3)19-16-9-10-25(20(16)23-12-17(19)21-2)28(26,27)15-7-5-4-6-8-15;1-10-7-26(16(27)24-9-17(18,19)20)8-13(10)25(3)14-11-4-5-22-15(11)23-6-12(14)21-2;1-11-8-16(9-13(11)15-2)14(17)18-10-12-6-4-3-5-7-12;1-2-3;1-2;;;/h4-16,20,25H,17-19H2,1,3H3;4-11,15,19H,12-14H2,1,3H3,(H,29,33);4-10,12,14,18,22H,11,13H2,1,3H3;4-6,10,13H,7-9H2,1,3H3,(H,22,23)(H,24,27);3-7,11,13,15H,8-10H2,1-2H3;2-3H2,1H3;2H,1H3;3*1H/p-1/t20-,25?;15-,19?;14-,18?;10-,13?;11-,13+;;;;;/m11111...../s1.

What are the key properties of 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide?

1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide has a molecular weight of 2282.41 g/mol, XLogP of 13.71, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-isocyano-N-methyl-N-[(4R)-4-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-4-amine;(4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;benzyl (4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-methyl-4-(methylamino)pyrrolidine-1-carboxylate;ethanamine;(4R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methanol;molecular hydrogen;iodide is sourced from PubChem (CID 165038581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).