C90H96BBr4Cl3F6ILiN19NaO14 — CID 167663465
lithium;sodium;amino(hydroxy)azanide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylindazole-5-carboxamide;7-bromo-1-propan-2-ylindazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)indazole-5-carboxamide;hydride;2-iodopropane;methyl 7-bromo-1H-indazole-5-carboxylate;methyl 7-bromo-1-propan-2-ylindazole-5-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167663465) has the molecular formula C90H96BBr4Cl3F6ILiN19NaO14 and a molecular weight of 2375.49 g/mol. Its IUPAC name is lithium;sodium;amino(hydroxy)azanide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylindazole-5-carboxamide;7-bromo-1-propan-2-ylindazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)indazole-5-carboxamide;hydride;2-iodopropane;methyl 7-bromo-1H-indazole-5-carboxylate;methyl 7-bromo-1-propan-2-ylindazole-5-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
| Compound Name | lithium;sodium;amino(hydroxy)azanide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylindazole-5-carboxamide;7-bromo-1-propan-2-ylindazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)indazole-5-carboxamide;hydride;2-iodopropane;methyl 7-bromo-1H-indazole-5-carboxylate;methyl 7-bromo-1-propan-2-ylindazole-5-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
|---|---|
| PubChem CID | 167663465 |
| Molecular Formula | C90H96BBr4Cl3F6ILiN19NaO14 |
| Molecular Weight | 2375.49 g/mol |
| Exact Mass | 2369.23 |
| IUPAC Name | lithium;sodium;amino(hydroxy)azanide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-ylindazole-5-carboxamide;7-bromo-1-propan-2-ylindazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)indazole-5-carboxamide;hydride;2-iodopropane;methyl 7-bromo-1H-indazole-5-carboxylate;methyl 7-bromo-1-propan-2-ylindazole-5-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole |
| SMILES | CC(C)I.CC(C)n1ncc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.CC(C)n1ncc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.CC(C)n1ncc2cc(C(=O)O)cc(Br)c21.CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1cc(Br)c2[nH]ncc2c1.COC(=O)c1cc(Br)c2c(cnn2C(C)C)c1.N[N-]O.Nc1ccc(OC(F)(F)Cl)cc1.[H-].[Li+].[Na+] |
| InChI | InChI=1S/C21H18ClF2N5O2.C18H15BrClF2N3O2.C12H13BrN2O2.C11H11BrN2O2.C9H15BN2O2.C9H7BrN2O2.C7H6ClF2NO.C3H7I.Li.H3N2O.Na.H/c1-12(2)29-19-14(11-26-29)9-13(10-17(19)18-7-8-25-28-18)20(30)27-15-3-5-16(6-4-15)31-21(22,23)24;1-10(2)25-16-12(9-23-25)7-11(8-15(16)19)17(26)24-13-3-5-14(6-4-13)27-18(20,21)22;1-7(2)15-11-9(6-14-15)4-8(5-10(11)13)12(16)17-3;1-6(2)14-10-8(5-13-14)3-7(11(15)16)4-9(10)12;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-14-9(13)5-2-6-4-11-12-8(6)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;1-3(2)4;;1-2-3;;/h3-12H,1-2H3,(H,25,28)(H,27,30);3-10H,1-2H3,(H,24,26);4-7H,1-3H3;3-6H,1-2H3,(H,15,16);5-6H,1-4H3,(H,11,12);2-4H,1H3,(H,11,12);1-4H,11H2;3H,1-2H3;;3H,1H2;;/q;;;;;;;;+1;-1;+1;-1 |
| InChIKey | DXJBMBBUQGTYFK-UHFFFAOYSA-N |
| XLogP | 18.30 |
| TPSA | 437.94 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.49 |
| LogP ≤ 5 | 18.30 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'} |
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