C84H84Cl5F11N14O11S — CID 158562633
acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;1-methylpiperidin-4-amine;sulfuric acid (PubChem CID 158562633) has the molecular formula C84H84Cl5F11N14O11S and a molecular weight of 1883.99 g/mol. Its IUPAC name is acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;1-methylpiperidin-4-amine;sulfuric acid.
| Compound Name | acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;1-methylpiperidin-4-amine;sulfuric acid |
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| PubChem CID | 158562633 |
| Molecular Formula | C84H84Cl5F11N14O11S |
| Molecular Weight | 1883.99 g/mol |
| Exact Mass | 1880.44 |
| IUPAC Name | acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;1-methylpiperidin-4-amine;sulfuric acid |
| SMILES | CC(=O)O.CN1CCC(N)CC1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2N)c1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2[N+](=O)[O-])c1.Cc1cnc2[nH]c3c(C)c(C(=O)NC4CCN(C)CC4)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(=O)O)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(Cl)c3c2c1.O=S(=O)(O)O |
| InChI | InChI=1S/C20H23ClN4O.C14H9ClF4N2O2.C14H11ClF4N2.C14H10ClF3N2.C14H11ClN2O2.C6H14N2.C2H4O2.H2O4S/c1-11-8-15-17-16(21)9-14(12(2)18(17)24-19(15)22-10-11)20(26)23-13-4-6-25(3)7-5-13;1-6-3-8(13(16)20-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)21(22)23;1-6-3-8(13(16)21-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)20;1-6-3-8-11-10(15)4-9(14(16,17)18)7(2)12(11)20-13(8)19-5-6;1-6-3-9-11-10(15)4-8(14(18)19)7(2)12(11)17-13(9)16-5-6;1-8-4-2-6(7)3-5-8;1-2(3)4;1-5(2,3)4/h8-10,13H,4-7H2,1-3H3,(H,22,24)(H,23,26);3-5H,1-2H3;3-5H,20H2,1-2H3;3-5H,1-2H3,(H,19,20);3-5H,1-2H3,(H,16,17)(H,18,19);6H,2-5,7H2,1H3;1H3,(H,3,4);(H2,1,2,3,4) |
| InChIKey | SYHUGRLGUMUMCS-UHFFFAOYSA-N |
| XLogP | 21.82 |
| TPSA | 391.78 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 126 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1883.99 |
| LogP ≤ 5 | 21.82 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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