N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
C137H130F2N22O14S4 — CID 158119865
Data last refreshed: (MolForge compound catalog, from PubChem)
About N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 158119865) has the molecular formula C137H130F2N22O14S4 and a molecular weight of 2474.95 g/mol. Its IUPAC name is N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 158119865 |
| Molecular Formula | C137H130F2N22O14S4 |
| Molecular Weight | 2474.95 g/mol |
| Exact Mass | 2472.90 |
| IUPAC Name | N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;N-[3-[3-(propylsulfonylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C)c4)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(NS(=O)(=O)CCC)c3c2)c1.CC#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F.CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.CCC#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F.CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1 |
| InChI | InChI=1S/C29H30N4O3S.C28H28N4O3S.C24H22N4O3S.C19H16FN3O.C19H20N4O3S.C18H14FN3O/c1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4;1-6-9-26(33)31-22-12-7-10-19(14-22)21-16-24-25(18-30-27(24)29-17-21)20-11-8-13-23(15-20)36(34,35)32(5)28(2,3)4;1-4-23(29)27-19-9-5-7-16(11-19)18-13-21-22(15-26-24(21)25-14-18)17-8-6-10-20(12-17)32(30,31)28(2)3;1-3-4-5-18(24)23-17-9-13(6-7-16(17)20)14-8-15-12(2)10-21-19(15)22-11-14;1-3-8-27(25,26)23-17-12-21-19-16(17)10-14(11-20-19)13-6-5-7-15(9-13)22-18(24)4-2;1-3-4-17(23)22-16-8-12(5-6-15(16)19)13-7-14-11(2)9-20-18(14)21-10-13/h8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34);7-8,10-18H,1-5H3,(H,29,30)(H,31,33);4-15H,1H2,2-3H3,(H,25,26)(H,27,29);6-11H,3H2,1-2H3,(H,21,22)(H,23,24);4-7,9-12,23H,2-3,8H2,1H3,(H,20,21)(H,22,24);5-10H,1-2H3,(H,20,21)(H,22,23) |
| InChIKey | FRLZFKDKKSJBEU-UHFFFAOYSA-N |
| XLogP | 26.39 |
| TPSA | 504.99 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 179 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2474.95 |
| LogP ≤ 5 | 26.39 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158119865 — identifiers, structure, computed properties (public domain)
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