C130H126ClF3N30 — CID 158770621
6-[2-[2-(3-chloro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;bis(6-[2-[2-(3-fluoro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline);6-[2-[2-(3-fluoro-5-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;6-[2-[2-(3-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline (PubChem CID 158770621) has the molecular formula C130H126ClF3N30 and a molecular weight of 2201.09 g/mol. Its IUPAC name is 6-[2-[2-(3-chloro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;bis(6-[2-[2-(3-fluoro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline);6-[2-[2-(3-fluoro-5-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;6-[2-[2-(3-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline.
| Compound Name | 6-[2-[2-(3-chloro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;bis(6-[2-[2-(3-fluoro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline);6-[2-[2-(3-fluoro-5-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;6-[2-[2-(3-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline |
|---|---|
| PubChem CID | 158770621 |
| Molecular Formula | C130H126ClF3N30 |
| Molecular Weight | 2201.09 g/mol |
| Exact Mass | 2199.04 |
| IUPAC Name | 6-[2-[2-(3-chloro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;bis(6-[2-[2-(3-fluoro-4-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline);6-[2-[2-(3-fluoro-5-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline;6-[2-[2-(3-methylphenyl)ethyl]-5-(1-propan-2-ylpyrazol-3-yl)-1H-imidazol-4-yl]quinoxaline |
| SMILES | Cc1cc(F)cc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccn(C(C)C)n3)[nH]2)c1.Cc1ccc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccn(C(C)C)n3)[nH]2)cc1Cl.Cc1ccc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccn(C(C)C)n3)[nH]2)cc1F.Cc1ccc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccn(C(C)C)n3)[nH]2)cc1F.Cc1cccc(CCc2nc(-c3ccc4nccnc4c3)c(-c3ccn(C(C)C)n3)[nH]2)c1 |
| InChI | InChI=1S/C26H25ClN6.3C26H25FN6.C26H26N6/c1-16(2)33-13-10-22(32-33)26-25(19-7-8-21-23(15-19)29-12-11-28-21)30-24(31-26)9-6-18-5-4-17(3)20(27)14-18;1-16(2)33-11-8-22(32-33)26-25(19-5-6-21-23(15-19)29-10-9-28-21)30-24(31-26)7-4-18-12-17(3)13-20(27)14-18;2*1-16(2)33-13-10-22(32-33)26-25(19-7-8-21-23(15-19)29-12-11-28-21)30-24(31-26)9-6-18-5-4-17(3)20(27)14-18;1-17(2)32-14-11-22(31-32)26-25(20-8-9-21-23(16-20)28-13-12-27-21)29-24(30-26)10-7-19-6-4-5-18(3)15-19/h4-5,7-8,10-16H,6,9H2,1-3H3,(H,30,31);5-6,8-16H,4,7H2,1-3H3,(H,30,31);2*4-5,7-8,10-16H,6,9H2,1-3H3,(H,30,31);4-6,8-9,11-17H,7,10H2,1-3H3,(H,29,30) |
| InChIKey | IPUVSCGXXGHGJM-UHFFFAOYSA-N |
| XLogP | 28.86 |
| TPSA | 361.40 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2201.09 |
| LogP ≤ 5 | 28.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |