C160H144B3Br5F9N17O18P4PdS3 — CID 157069928
3-bromo-2-methoxypyridine;2-bromo-6-methylpyridine;(3-carbamoylimidazo[1,2-a]pyridin-6-yl)boronic acid;2-methoxy-3-(6-methyl-2-pyridinyl)pyridine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-(6-methyl-2-pyridinyl)-1H-pyridin-2-one;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide;[3-(6-methyl-2-pyridinyl)-2-pyridinyl] trifluoromethanesulfonate;palladium;tribromoborane;trifluoromethylsulfonyl trifluoromethanesulfonate;tetrakis(triphenylphosphane) (PubChem CID 157069928) has the molecular formula C160H144B3Br5F9N17O18P4PdS3 and a molecular weight of 3522.47 g/mol. Its IUPAC name is 3-bromo-2-methoxypyridine;2-bromo-6-methylpyridine;(3-carbamoylimidazo[1,2-a]pyridin-6-yl)boronic acid;2-methoxy-3-(6-methyl-2-pyridinyl)pyridine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-(6-methyl-2-pyridinyl)-1H-pyridin-2-one;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide;[3-(6-methyl-2-pyridinyl)-2-pyridinyl] trifluoromethanesulfonate;palladium;tribromoborane;trifluoromethylsulfonyl trifluoromethanesulfonate;tetrakis(triphenylphosphane).
| Compound Name | 3-bromo-2-methoxypyridine;2-bromo-6-methylpyridine;(3-carbamoylimidazo[1,2-a]pyridin-6-yl)boronic acid;2-methoxy-3-(6-methyl-2-pyridinyl)pyridine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-(6-methyl-2-pyridinyl)-1H-pyridin-2-one;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide;[3-(6-methyl-2-pyridinyl)-2-pyridinyl] trifluoromethanesulfonate;palladium;tribromoborane;trifluoromethylsulfonyl trifluoromethanesulfonate;tetrakis(triphenylphosphane) |
|---|---|
| PubChem CID | 157069928 |
| Molecular Formula | C160H144B3Br5F9N17O18P4PdS3 |
| Molecular Weight | 3522.47 g/mol |
| Exact Mass | 3515.41 |
| IUPAC Name | 3-bromo-2-methoxypyridine;2-bromo-6-methylpyridine;(3-carbamoylimidazo[1,2-a]pyridin-6-yl)boronic acid;2-methoxy-3-(6-methyl-2-pyridinyl)pyridine;2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-(6-methyl-2-pyridinyl)-1H-pyridin-2-one;6-[3-(6-methyl-2-pyridinyl)-2-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide;[3-(6-methyl-2-pyridinyl)-2-pyridinyl] trifluoromethanesulfonate;palladium;tribromoborane;trifluoromethylsulfonyl trifluoromethanesulfonate;tetrakis(triphenylphosphane) |
| SMILES | BrB(Br)Br.COc1ncccc1-c1cccc(C)n1.COc1ncccc1B1OC(C)(C)C(C)(C)O1.COc1ncccc1Br.Cc1cccc(-c2ccc[nH]c2=O)n1.Cc1cccc(-c2cccnc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2cccnc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.NC(=O)c1cnc2ccc(B(O)O)cn12.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C19H15N5O.4C18H15P.C12H18BNO3.C12H9F3N2O3S.C12H12N2O.C11H10N2O.C8H8BN3O3.C6H6BrNO.C6H6BrN.C2F6O5S2.BBr3.Pd/c1-12-4-2-6-15(23-12)14-5-3-9-21-18(14)13-7-8-17-22-10-16(19(20)25)24(17)11-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5;1-8-4-2-6-10(17-8)9-5-3-7-16-11(9)20-21(18,19)12(13,14)15;1-9-5-3-7-11(14-9)10-6-4-8-13-12(10)15-2;1-8-4-2-6-10(13-8)9-5-3-7-12-11(9)14;10-8(13)6-3-11-7-2-1-5(9(14)15)4-12(6)7;1-9-6-5(7)3-2-4-8-6;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1(3)4;/h2-11H,1H3,(H2,20,25);4*1-15H;6-8H,1-5H3;2-7H,1H3;3-8H,1-2H3;2-7H,1H3,(H,12,14);1-4,14-15H,(H2,10,13);2-4H,1H3;2-4H,1H3;;; |
| InChIKey | ACHPNSNYDUZKGQ-UHFFFAOYSA-N |
| XLogP | 29.89 |
| TPSA | 490.03 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 220 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3522.47 |
| LogP ≤ 5 | 29.89 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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