C118H102BBr4F11N19NaO14 — CID 161174709
sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide (PubChem CID 161174709) has the molecular formula C118H102BBr4F11N19NaO14 and a molecular weight of 2572.63 g/mol. Its IUPAC name is sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide.
| Compound Name | sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide |
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| PubChem CID | 161174709 |
| Molecular Formula | C118H102BBr4F11N19NaO14 |
| Molecular Weight | 2572.63 g/mol |
| Exact Mass | 2567.44 |
| IUPAC Name | sodium;N-[3-(2-amino-4-bromoanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-amino-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(5-bromobenzimidazol-1-yl)-5-(2,4-difluorophenyl)phenyl]acetamide;4-bromo-1-fluoro-2-nitrobenzene;N-[3-(4-bromo-2-nitroanilino)-5-(2,4-difluorophenyl)phenyl]acetamide;N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide;formic acid;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydroxide |
| SMILES | C.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)c1.CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(Br)ccc32)c1.CC(=O)Nc1cc(N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2N)cc(-c2ccc(F)cc2F)c1.CC(=O)Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=CO.O=[N+]([O-])c1cc(Br)ccc1F.[Na+].[OH-] |
| InChI | InChI=1S/C25H19F2N5O.C21H14BrF2N3O.C20H14BrF2N3O3.C20H16BrF2N3O.C14H12F2N2O.C10H17BN2O2.C6H3BrFNO2.CH2O2.CH4.Na.H2O/c1-15(33)30-20-7-17(22-5-4-19(26)10-23(22)27)8-21(11-20)32-14-28-24-9-16(3-6-25(24)32)18-12-29-31(2)13-18;1-12(28)26-16-6-13(18-4-3-15(23)9-19(18)24)7-17(10-16)27-11-25-20-8-14(22)2-5-21(20)27;1-11(27)24-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)25-19-5-2-13(21)8-20(19)26(28)29;1-11(27)25-15-6-12(17-4-3-14(22)9-18(17)23)7-16(10-15)26-20-5-2-13(21)8-19(20)24;1-8(19)18-12-5-9(4-11(17)7-12)13-3-2-10(15)6-14(13)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-2-5(8)6(3-4)9(10)11;2-1-3;;;/h3-14H,1-2H3,(H,30,33);2-11H,1H3,(H,26,28);2-10,25H,1H3,(H,24,27);2-10,26H,24H2,1H3,(H,25,27);2-7H,17H2,1H3,(H,18,19);6-7H,1-5H3;1-3H;1H,(H,2,3);1H4;;1H2/q;;;;;;;;;+1;/p-1 |
| InChIKey | URQLMPKBNBVPOJ-UHFFFAOYSA-M |
| XLogP | 26.26 |
| TPSA | 464.92 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2572.63 |
| LogP ≤ 5 | 26.26 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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