1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide

C97H119F3IN20O18S4- — CID 165073512

About 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide

1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide (PubChem CID 165073512) has the molecular formula C97H119F3IN20O18S4- and a molecular weight of 2165.31 g/mol. Its IUPAC name is 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide.

Molecular Properties

• Compound Name: 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide
• PubChem CID: 165073512
• Molecular Formula: C97H119F3IN20O18S4-
• Molecular Weight: 2165.31 g/mol
• Exact Mass: 2163.69
• IUPAC Name: 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide
• SMILES: CC(C)(C)OC(=O)NC1CC(=O)C1.CCC1CC(NC(=O)OC(C)(C)C)C1.CN.COc1nsc(CC(=O)Oc2ccccc2)n1.O=C(O)C(F)(F)F.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CC(CC(=O)Cc2nc(OC)ns2)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CC(CC(=O)OC(C)(C)C)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CC(N)C1.[I-]
• InChI: InChI=1S/C25H28N4O4S.C19H20N6O2S.C19H19N5O2S.C11H10N2O3S.C11H21NO2.C9H15NO3.C2HF3O2.CH5N.HI/c1-25(2,3)33-22(30)15-17-13-18(14-17)28(5)23-20-11-12-29(24(20)27-16-21(23)26-4)34(31,32)19-9-7-6-8-10-19;1-20-15-10-22-18-14(4-5-21-18)17(15)25(2)12-6-11(7-12)8-13(26)9-16-23-19(27-3)24-28-16;1-21-17-12-22-19-16(18(17)23(2)14-10-13(20)11-14)8-9-24(19)27(25,26)15-6-4-3-5-7-15;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;1-5-8-6-9(7-8)12-10(13)14-11(2,3)4;1-9(2,3)13-8(12)10-6-4-7(11)5-6;3-2(4,5)1(6)7;1-2;/h6-12,16-18H,13-15H2,1-3,5H3;4-5,10-12H,6-9H2,2-3H3,(H,21,22);3-9,12-14H,10-11,20H2,2H3;2-6H,7H2,1H3;8-9H,5-7H2,1-4H3,(H,12,13);6H,4-5H2,1-3H3,(H,10,12);(H,6,7);2H2,1H3;1H/p-1
• InChIKey: MDRLYXHLITWKMU-UHFFFAOYSA-M
• XLogP: 13.76
• TPSA: 478.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.31
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide?

The IUPAC name of 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide (CID 165073512) is 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide.

What is the SMILES notation for 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide?

The canonical SMILES for 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide is CC(C)(C)OC(=O)NC1CC(=O)C1.CCC1CC(NC(=O)OC(C)(C)C)C1.CN.COc1nsc(CC(=O)Oc2ccccc2)n1.O=C(O)C(F)(F)F.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CC(CC(=O)Cc2nc(OC)ns2)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CC(CC(=O)OC(C)(C)C)C1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CC(N)C1.[I-].

What is the InChIKey of 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide?

The InChIKey is MDRLYXHLITWKMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N4O4S.C19H20N6O2S.C19H19N5O2S.C11H10N2O3S.C11H21NO2.C9H15NO3.C2HF3O2.CH5N.HI/c1-25(2,3)33-22(30)15-17-13-18(14-17)28(5)23-20-11-12-29(24(20)27-16-21(23)26-4)34(31,32)19-9-7-6-8-10-19;1-20-15-10-22-18-14(4-5-21-18)17(15)25(2)12-6-11(7-12)8-13(26)9-16-23-19(27-3)24-28-16;1-21-17-12-22-19-16(18(17)23(2)14-10-13(20)11-14)8-9-24(19)27(25,26)15-6-4-3-5-7-15;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;1-5-8-6-9(7-8)12-10(13)14-11(2,3)4;1-9(2,3)13-8(12)10-6-4-7(11)5-6;3-2(4,5)1(6)7;1-2;/h6-12,16-18H,13-15H2,1-3,5H3;4-5,10-12H,6-9H2,2-3H3,(H,21,22);3-9,12-14H,10-11,20H2,2H3;2-6H,7H2,1H3;8-9H,5-7H2,1-4H3,(H,12,13);6H,4-5H2,1-3H3,(H,10,12);(H,6,7);2H2,1H3;1H/p-1.

What are the key properties of 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide?

1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide has a molecular weight of 2165.31 g/mol, XLogP of 13.76, 24 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-1-N-methylcyclobutane-1,3-diamine;tert-butyl 2-[3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclobutyl]acetate;tert-butyl N-(3-ethylcyclobutyl)carbamate;tert-butyl N-(3-oxocyclobutyl)carbamate;1-[3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)propan-2-one;methanamine;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;2,2,2-trifluoroacetic acid;iodide is sourced from PubChem (CID 165073512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).