C68H73BBr2FN21O7 — CID 159717057
2-bromo-1-(6-methyl-2-pyridinyl)ethanone;N-[5-bromo-4-(6-methyl-2-pyridinyl)-1H-pyrrol-2-yl]acetamide;deuterio(fluoro)methane;N-(diaminomethylidene)acetamide;N-[4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;N-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide (PubChem CID 159717057) has the molecular formula C68H73BBr2FN21O7 and a molecular weight of 1487.10 g/mol. Its IUPAC name is 2-bromo-1-(6-methyl-2-pyridinyl)ethanone;N-[5-bromo-4-(6-methyl-2-pyridinyl)-1H-pyrrol-2-yl]acetamide;deuterio(fluoro)methane;N-(diaminomethylidene)acetamide;N-[4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;N-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide.
| Compound Name | 2-bromo-1-(6-methyl-2-pyridinyl)ethanone;N-[5-bromo-4-(6-methyl-2-pyridinyl)-1H-pyrrol-2-yl]acetamide;deuterio(fluoro)methane;N-(diaminomethylidene)acetamide;N-[4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;N-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide |
|---|---|
| PubChem CID | 159717057 |
| Molecular Formula | C68H73BBr2FN21O7 |
| Molecular Weight | 1487.10 g/mol |
| Exact Mass | 1484.45 |
| IUPAC Name | 2-bromo-1-(6-methyl-2-pyridinyl)ethanone;N-[5-bromo-4-(6-methyl-2-pyridinyl)-1H-pyrrol-2-yl]acetamide;deuterio(fluoro)methane;N-(diaminomethylidene)acetamide;N-[4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;N-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]acetamide |
| SMILES | CC(=O)N=C(N)N.CC(=O)Nc1cc(-c2cccc(C)n2)c(Br)[nH]1.CC(=O)Nc1ncc(-c2cccc(C)n2)[nH]1.Cc1cccc(C(=O)CBr)n1.[2H]CF.[C-]#[N+]c1cnc2ccc(-c3nc(NC(C)=O)[nH]c3-c3cccc(C)n3)cn12.[C-]#[N+]c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12 |
| InChI | InChI=1S/C19H15N7O.C14H16BN3O2.C12H12BrN3O.C11H12N4O.C8H8BrNO.C3H7N3O.CH3F/c1-11-5-4-6-14(22-11)18-17(24-19(25-18)23-12(2)27)13-7-8-15-21-9-16(20-3)26(15)10-13;1-13(2)14(3,4)20-15(19-13)10-6-7-11-17-8-12(16-5)18(11)9-10;1-7-4-3-5-10(14-7)9-6-11(15-8(2)17)16-12(9)13;1-7-4-3-5-9(13-7)10-6-12-11(15-10)14-8(2)16;1-6-3-2-4-7(10-6)8(11)5-9;1-2(7)6-3(4)5;1-2/h4-10H,1-2H3,(H2,23,24,25,27);6-9H,1-4H3;3-6,16H,1-2H3,(H,15,17);3-6H,1-2H3,(H2,12,14,15,16);2-4H,5H2,1H3;1H3,(H4,4,5,6,7);1H3/i;;;;;;1D |
| InChIKey | MZOKBMGXANPVEU-YHUGICHZSA-N |
| XLogP | 11.99 |
| TPSA | 372.33 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 100 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1487.10 |
| LogP ≤ 5 | 11.99 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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