1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide

C104H129IN21O14S2- — CID 165103241

About 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide

1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide (PubChem CID 165103241) has the molecular formula C104H129IN21O14S2- and a molecular weight of 2088.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide
• PubChem CID: 165103241
• Molecular Formula: C104H129IN21O14S2-
• Molecular Weight: 2088.35 g/mol
• Exact Mass: 2086.85
• IUPAC Name: 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide
• SMILES: CC(C)COC#N.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NC(C)C)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1CC.[I-]
• InChI: InChI=1S/C28H27N5O4S.C20H21N5O2S.C19H28N2O4.C18H24N6O.C14H20N2O2.C5H9NO.HI/c1-3-21-17-32(28(34)37-19-20-10-6-4-7-11-20)18-25(21)31-26-23-14-15-33(27(23)30-16-24(26)29-2)38(35,36)22-12-8-5-9-13-22;1-3-14-11-22-12-17(14)24-19-16-9-10-25(20(16)23-13-18(19)21-2)28(26,27)15-7-5-4-6-8-15;1-5-15-11-21(12-16(15)20-17(22)25-19(2,3)4)18(23)24-13-14-9-7-6-8-10-14;1-5-12-9-24(18(25)22-11(2)3)10-15(12)23-16-13-6-7-20-17(13)21-8-14(16)19-4;1-2-12-8-16(9-13(12)15)14(17)18-10-11-6-4-3-5-7-11;1-5(2)3-7-4-6;/h4-16,21,25H,3,17-19H2,1H3,(H,30,31);4-10,13-14,17,22H,3,11-12H2,1H3,(H,23,24);6-10,15-16H,5,11-13H2,1-4H3,(H,20,22);6-8,11-12,15H,5,9-10H2,1-3H3,(H,22,25)(H2,20,21,23);3-7,12-13H,2,8-10,15H2,1H3;5H,3H2,1-2H3;1H/p-1/t21-,25+;14-,17+;15-,16+;12-,15+;12-,13+;;/m11111../s1
• InChIKey: BVNVDFKFBZCJNP-ZSLADBPPSA-M
• XLogP: 15.57
• TPSA: 412.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.35
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide?

The IUPAC name of 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide (CID 165103241) is 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide?

The canonical SMILES for 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide is CC(C)COC#N.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)NC(C)C)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1CC.[I-].

What is the InChIKey of 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide?

The InChIKey is BVNVDFKFBZCJNP-ZSLADBPPSA-M. The full InChI is InChI=1S/C28H27N5O4S.C20H21N5O2S.C19H28N2O4.C18H24N6O.C14H20N2O2.C5H9NO.HI/c1-3-21-17-32(28(34)37-19-20-10-6-4-7-11-20)18-25(21)31-26-23-14-15-33(27(23)30-16-24(26)29-2)38(35,36)22-12-8-5-9-13-22;1-3-14-11-22-12-17(14)24-19-16-9-10-25(20(16)23-13-18(19)21-2)28(26,27)15-7-5-4-6-8-15;1-5-15-11-21(12-16(15)20-17(22)25-19(2,3)4)18(23)24-13-14-9-7-6-8-10-14;1-5-12-9-24(18(25)22-11(2)3)10-15(12)23-16-13-6-7-20-17(13)21-8-14(16)19-4;1-2-12-8-16(9-13(12)15)14(17)18-10-11-6-4-3-5-7-11;1-5(2)3-7-4-6;/h4-16,21,25H,3,17-19H2,1H3,(H,30,31);4-10,13-14,17,22H,3,11-12H2,1H3,(H,23,24);6-10,15-16H,5,11-13H2,1-4H3,(H,20,22);6-8,11-12,15H,5,9-10H2,1-3H3,(H,22,25)(H2,20,21,23);3-7,12-13H,2,8-10,15H2,1H3;5H,3H2,1-2H3;1H/p-1/t21-,25+;14-,17+;15-,16+;12-,15+;12-,13+;;/m11111../s1.

What are the key properties of 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide?

1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide has a molecular weight of 2088.35 g/mol, XLogP of 15.57, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;benzyl (3R,4R)-3-amino-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide;2-methylpropyl cyanate;iodide is sourced from PubChem (CID 165103241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).