(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
C102H84BBr3Cl6F8N16O16S4 — CID 158059070
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5[nH]ncc5c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H16BrCl2F2N3O4S.C24H19F2N5O3S.C17H14BrF2N3O3S.C14H8BrF2N3O.C13H17BN2O2.C7H3Cl3O.C3H7ClO2S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27;1-2-7-35(33,34)31-20-6-4-18(25)21(22(20)26)23(32)17-12-28-24-16(17)9-14(10-27-24)13-3-5-19-15(8-13)11-29-30-19;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3-7(4,5)6/h3-7,9-11,31H,2,8H2,1H3;3-6,8-12,31H,2,7H2,1H3,(H,27,28)(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-5H,18H2,(H,19,20);5-8H,1-4H3,(H,15,16);1-3H;2-3H2,1H3
InChIKeyFKKPXRXEENXTNT-UHFFFAOYSA-N
MW2533.38 g/mol
LogP24.82
Rot. Bonds26
About (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 158059070) has the molecular formula C102H84BBr3Cl6F8N16O16S4 and a molecular weight of 2533.38 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
Molecular Properties
| Compound Name | (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole |
|---|---|
| PubChem CID | 158059070 |
| Molecular Formula | C102H84BBr3Cl6F8N16O16S4 |
| Molecular Weight | 2533.38 g/mol |
| Exact Mass | 2526.08 |
| IUPAC Name | (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole |
| SMILES | CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5[nH]ncc5c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(Cl)c1c(Cl)cccc1Cl |
| InChI | InChI=1S/C24H16BrCl2F2N3O4S.C24H19F2N5O3S.C17H14BrF2N3O3S.C14H8BrF2N3O.C13H17BN2O2.C7H3Cl3O.C3H7ClO2S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27;1-2-7-35(33,34)31-20-6-4-18(25)21(22(20)26)23(32)17-12-28-24-16(17)9-14(10-27-24)13-3-5-19-15(8-13)11-29-30-19;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3-7(4,5)6/h3-7,9-11,31H,2,8H2,1H3;3-6,8-12,31H,2,7H2,1H3,(H,27,28)(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-5H,18H2,(H,19,20);5-8H,1-4H3,(H,15,16);1-3H;2-3H2,1H3 |
| InChIKey | FKKPXRXEENXTNT-UHFFFAOYSA-N |
| XLogP | 24.82 |
| TPSA | 480.77 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 156 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2533.38 |
| LogP ≤ 5 | 24.82 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 158059070) is (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5[nH]ncc5c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is FKKPXRXEENXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl2F2N3O4S.C24H19F2N5O3S.C17H14BrF2N3O3S.C14H8BrF2N3O.C13H17BN2O2.C7H3Cl3O.C3H7ClO2S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27;1-2-7-35(33,34)31-20-6-4-18(25)21(22(20)26)23(32)17-12-28-24-16(17)9-14(10-27-24)13-3-5-19-15(8-13)11-29-30-19;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3-7(4,5)6/h3-7,9-11,31H,2,8H2,1H3;3-6,8-12,31H,2,7H2,1H3,(H,27,28)(H,29,30);3-4,6-8,23H,2,5H2,1H3,(H,21,22);1-5H,18H2,(H,19,20);5-8H,1-4H3,(H,15,16);1-3H;2-3H2,1H3.
What are the key properties of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 2533.38 g/mol, XLogP of 24.82, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dichlorobenzoyl chloride;N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;propane-1-sulfonyl chloride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 158059070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158059070 — identifiers, structure, computed properties (public domain)
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