C139H167Cl5F3LiN23NaO29S — CID 157463366
lithium;sodium;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;methane;methanethiol;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(2-oxopiperazin-1-yl)methyl]benzimidazole-5-carboxylate;hydroxide;hydrate (PubChem CID 157463366) has the molecular formula C139H167Cl5F3LiN23NaO29S and a molecular weight of 2920.25 g/mol. Its IUPAC name is lithium;sodium;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;methane;methanethiol;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(2-oxopiperazin-1-yl)methyl]benzimidazole-5-carboxylate;hydroxide;hydrate.
| Compound Name | lithium;sodium;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;methane;methanethiol;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(2-oxopiperazin-1-yl)methyl]benzimidazole-5-carboxylate;hydroxide;hydrate |
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| PubChem CID | 157463366 |
| Molecular Formula | C139H167Cl5F3LiN23NaO29S |
| Molecular Weight | 2920.25 g/mol |
| Exact Mass | 2916.05 |
| IUPAC Name | lithium;sodium;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;hydride;methane;methanethiol;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(2-oxopiperazin-1-yl)methyl]benzimidazole-5-carboxylate;hydroxide;hydrate |
| SMILES | C.C.C.CC(C)(C)OC(=O)N1CCNC(=O)C1.COC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCN(C(=O)OC(C)(C)C)CC3=O)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3=O)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCNCC3=O)n(C[C@@H]3CCO3)c2c1.CS.Fc1cc(Cl)ccc1COc1cccc(Cl)n1.O.O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3=O)n(C[C@@H]3CCO3)c2c1.[H-].[Li+].[Na+].[OH-] |
| InChI | InChI=1S/C30H29ClFN5O5.C29H27ClFN5O5.C23H30N4O6.C18H22N4O4.C14H15ClN2O3.C12H8Cl2FNO.C9H16N2O3.CH4S.3CH4.Li.Na.2H2O.H/c1-40-30(39)19-6-8-24-25(13-19)37(15-22-9-12-41-22)27(33-24)16-36-11-10-35(17-29(36)38)26-3-2-4-28(34-26)42-18-20-5-7-21(31)14-23(20)32;30-20-6-4-19(22(31)13-20)17-41-27-3-1-2-25(33-27)34-9-10-35(28(37)16-34)15-26-32-23-7-5-18(29(38)39)12-24(23)36(26)14-21-8-11-40-21;1-23(2,3)33-22(30)26-9-8-25(20(28)14-26)13-19-24-17-6-5-15(21(29)31-4)11-18(17)27(19)12-16-7-10-32-16;1-25-18(24)12-2-3-14-15(8-12)22(10-13-4-7-26-13)16(20-14)11-21-6-5-19-9-17(21)23;1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10;13-9-5-4-8(10(15)6-9)7-17-12-3-1-2-11(14)16-12;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-2;;;;;;;;/h2-8,13-14,22H,9-12,15-18H2,1H3;1-7,12-13,21H,8-11,14-17H2,(H,38,39);5-6,11,16H,7-10,12-14H2,1-4H3;2-3,8,13,19H,4-7,9-11H2,1H3;2-3,6,10H,4-5,7-8H2,1H3;1-6H,7H2;4-6H2,1-3H3,(H,10,12);2H,1H3;3*1H4;;;2*1H2;/q;;;;;;;;;;;2*+1;;;-1/p-1/t22-;21-;16-;13-;10-;;;;;;;;;;;/m00000.........../s1 |
| InChIKey | XBIZCQXXOIHMEX-XAYUKBHHSA-M |
| XLogP | 13.48 |
| TPSA | 593.54 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 202 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2920.25 |
| LogP ≤ 5 | 13.48 |
| H-Bond Donors ≤ 5 | 4 |
| 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': 'thiol_2', 'substructure': 'N/A'} |
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