C94H50ClF12N15S — CID 159452883
6-[2-(3-chlorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;3-isocyano-6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]quinoline (PubChem CID 159452883) has the molecular formula C94H50ClF12N15S and a molecular weight of 1685.03 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;3-isocyano-6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]quinoline.
| Compound Name | 6-[2-(3-chlorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;3-isocyano-6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]quinoline |
|---|---|
| PubChem CID | 159452883 |
| Molecular Formula | C94H50ClF12N15S |
| Molecular Weight | 1685.03 g/mol |
| Exact Mass | 1683.36 |
| IUPAC Name | 6-[2-(3-chlorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;3-isocyano-6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2,4,5-trifluorophenyl)-3-pyridinyl]quinoline |
| SMILES | Fc1cc(F)c(-c2ncccc2-c2ccc3ncccc3c2)cc1F.Fc1cc(F)c(-c2ncccc2-c2ccc3nccn3c2)cc1F.Fc1cc(F)c(-c2ncccc2-c2ccc3ncsc3c2)cc1F.[C-]#[N+]c1cnc2ccc(-c3cccnc3-c3cc(F)c(F)cc3F)cn12.[C-]#[N+]c1cnc2ccc(-c3cccnc3-c3cccc(Cl)c3)cn12 |
| InChI | InChI=1S/C20H11F3N2.C19H11ClN4.C19H9F3N4.C18H10F3N3.C18H9F3N2S/c21-16-11-18(23)17(22)10-15(16)20-14(4-2-8-25-20)12-5-6-19-13(9-12)3-1-7-24-19;1-21-18-11-23-17-8-7-14(12-24(17)18)16-6-3-9-22-19(16)13-4-2-5-15(20)10-13;1-23-18-9-25-17-5-4-11(10-26(17)18)12-3-2-6-24-19(12)13-7-15(21)16(22)8-14(13)20;19-14-9-16(21)15(20)8-13(14)18-12(2-1-5-23-18)11-3-4-17-22-6-7-24(17)10-11;19-13-8-15(21)14(20)7-12(13)18-11(2-1-5-22-18)10-3-4-16-17(6-10)24-9-23-16/h1-11H;2-12H;2-10H;1-10H;1-9H |
| InChIKey | LTPHSRMWIVCKLZ-UHFFFAOYSA-N |
| XLogP | 25.60 |
| TPSA | 150.85 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 123 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1685.03 |
| LogP ≤ 5 | 25.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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