1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride

C81H92Cl2F3IN21O11S3- — CID 165030094

About 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride

1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride (PubChem CID 165030094) has the molecular formula C81H92Cl2F3IN21O11S3- and a molecular weight of 1886.77 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride
• PubChem CID: 165030094
• Molecular Formula: C81H92Cl2F3IN21O11S3-
• Molecular Weight: 1886.77 g/mol
• Exact Mass: 1884.48
• IUPAC Name: 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(N)C1.Cl.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CCN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCNC1.[I-]
• InChI: InChI=1S/C23H25N5O4S.C18H17N5O2S.C15H15F3N6O.C14H8ClN3O2S.C9H18N2O2.2CH4.ClH.HI/c1-23(2,3)32-22(29)27-12-10-16(15-27)26-20-18-11-13-28(21(18)25-14-19(20)24-4)33(30,31)17-8-6-5-7-9-17;1-19-16-12-21-18-15(17(16)22-13-7-9-20-11-13)8-10-23(18)26(24,25)14-5-3-2-4-6-14;1-19-11-6-21-13-10(2-4-20-13)12(11)23-9-3-5-24(7-9)14(25)22-8-15(16,17)18;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11;;;;/h5-9,11,13-14,16H,10,12,15H2,1-3H3,(H,25,26);2-6,8,10,12-13,20H,7,9,11H2,(H,21,22);2,4,6,9H,3,5,7-8H2,(H,22,25)(H2,20,21,23);2-9H;7H,4-6,10H2,1-3H3;2*1H4;2*1H/p-1
• InChIKey: ZHESXXPOSCABHE-UHFFFAOYSA-M
• XLogP: 12.85
• TPSA: 367.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.77
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride?

The IUPAC name of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride (CID 165030094) is 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride.

What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride?

The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCC(N)C1.Cl.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CCN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCNC1.[I-].

What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride?

The InChIKey is ZHESXXPOSCABHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N5O4S.C18H17N5O2S.C15H15F3N6O.C14H8ClN3O2S.C9H18N2O2.2CH4.ClH.HI/c1-23(2,3)32-22(29)27-12-10-16(15-27)26-20-18-11-13-28(21(18)25-14-19(20)24-4)33(30,31)17-8-6-5-7-9-17;1-19-16-12-21-18-15(17(16)22-13-7-9-20-11-13)8-10-23(18)26(24,25)14-5-3-2-4-6-14;1-19-11-6-21-13-10(2-4-20-13)12(11)23-9-3-5-24(7-9)14(25)22-8-15(16,17)18;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11;;;;/h5-9,11,13-14,16H,10,12,15H2,1-3H3,(H,25,26);2-6,8,10,12-13,20H,7,9,11H2,(H,21,22);2,4,6,9H,3,5,7-8H2,(H,22,25)(H2,20,21,23);2-9H;7H,4-6,10H2,1-3H3;2*1H4;2*1H/p-1.

What are the key properties of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride?

1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride has a molecular weight of 1886.77 g/mol, XLogP of 12.85, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-pyrrolidin-3-ylpyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxylate;3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;iodide;hydrochloride is sourced from PubChem (CID 165030094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).