C149H183Br5Cl4F10LiN19O28S3 — CID 167531760
lithium;6-bromo-2-(bromomethyl)-3-fluoropyridine;1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-chloro-2-fluorobenzoic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methane;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;1,3-thiazol-2-amine;hydroxide (PubChem CID 167531760) has the molecular formula C149H183Br5Cl4F10LiN19O28S3 and a molecular weight of 3522.66 g/mol. Its IUPAC name is lithium;6-bromo-2-(bromomethyl)-3-fluoropyridine;1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-chloro-2-fluorobenzoic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methane;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;1,3-thiazol-2-amine;hydroxide.
| Compound Name | lithium;6-bromo-2-(bromomethyl)-3-fluoropyridine;1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-chloro-2-fluorobenzoic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methane;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;1,3-thiazol-2-amine;hydroxide |
|---|---|
| PubChem CID | 167531760 |
| Molecular Formula | C149H183Br5Cl4F10LiN19O28S3 |
| Molecular Weight | 3522.66 g/mol |
| Exact Mass | 3513.73 |
| IUPAC Name | lithium;6-bromo-2-(bromomethyl)-3-fluoropyridine;1-O-tert-butyl 4-O-methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate;1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-chloro-2-fluorobenzoic acid;1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methane;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 2-methylpiperidine-4-carboxylate;1,3-thiazol-2-amine;hydroxide |
| SMILES | C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(=O)c1cccc(Cl)c1F.COC(=O)C1(Cc2nc(Br)ccc2F)CCN(C(=O)OC(C)(C)C)C(C)C1.COC(=O)C1(Cc2nc(Br)ccc2F)CCN(Cc2cccc(Cl)c2F)C(C)C1.COC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(C(=O)c2cccc(Cl)c2F)C(C)C1.COC(=O)C1CCN(C(=O)OC(C)(C)C)C(C)C1.COC(=O)C1CCNC(C)C1.Fc1ccc(Br)nc1CBr.Nc1nccs1.O=C(O)c1cccc(Cl)c1F.[Li+].[OH-] |
| InChI | InChI=1S/C24H23ClF2N4O3S.C23H21ClF2N4O3S.C21H22BrClF2N2O2.C19H26BrFN2O4.C14H18BrFN2O2.C13H23NO4.C10H18O5.C8H15NO2.C7H4ClFO2.C6H4Br2FN.C3H4N2S.CH4.Li.H2O/c1-14-12-24(22(33)34-2,8-10-31(14)21(32)15-4-3-5-16(25)20(15)27)13-18-17(26)6-7-19(29-18)30-23-28-9-11-35-23;1-13-11-23(21(32)33,7-9-30(13)20(31)14-3-2-4-15(24)19(14)26)12-17-16(25)5-6-18(28-17)29-22-27-8-10-34-22;1-13-10-21(20(28)29-2,11-17-16(24)6-7-18(22)26-17)8-9-27(13)12-14-4-3-5-15(23)19(14)25;1-12-10-19(16(24)26-5,11-14-13(21)6-7-15(20)22-14)8-9-23(12)17(25)27-18(2,3)4;1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11;1-9-8-10(11(15)17-5)6-7-14(9)12(16)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-5-7(3-4-9-6)8(10)11-2;8-5-3-1-2-4(6(5)9)7(10)11;7-3-5-4(9)1-2-6(8)10-5;4-3-5-1-2-6-3;;;/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,28,29,30);2-6,8,10,13H,7,9,11-12H2,1H3,(H,32,33)(H,27,28,29);3-7,13H,8-12H2,1-2H3;6-7,12H,8-11H2,1-5H3;3-4,9,17H,5-8H2,1-2H3;9-10H,6-8H2,1-5H3;1-6H3;6-7,9H,3-5H2,1-2H3;1-3H,(H,10,11);1-2H,3H2;1-2H,(H2,4,5);1H4;;1H2/q;;;;;;;;;;;;+1;/p-1 |
| InChIKey | ABIDMYDLYKKQKU-UHFFFAOYSA-M |
| XLogP | 30.97 |
| TPSA | 617.32 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3522.66 |
| LogP ≤ 5 | 30.97 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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