C94H91ClF7N19O — CID 157481323
azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline (PubChem CID 157481323) has the molecular formula C94H91ClF7N19O and a molecular weight of 1671.33 g/mol. Its IUPAC name is azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline.
| Compound Name | azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline |
|---|---|
| PubChem CID | 157481323 |
| Molecular Formula | C94H91ClF7N19O |
| Molecular Weight | 1671.33 g/mol |
| Exact Mass | 1669.72 |
| IUPAC Name | azetidin-1-yl-[2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazol-5-yl]methanone;4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;6-fluoro-4-[4-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]quinoline |
| SMILES | C[C@@H](c1nc2ccc(C(=O)N3CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1 |
| InChI | InChI=1S/C28H29FN4O.C22H21ClFN5.C22H20F3N5.C22H21F2N5/c1-17(27-31-25-9-7-20(15-26(25)32-27)28(34)33-13-2-14-33)18-3-5-19(6-4-18)22-11-12-30-24-10-8-21(29)16-23(22)24;1-14(22-26-19-4-2-15(23)12-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(24)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(23)10-15(18)21;1-14(22-26-19-5-3-16(24)13-20(19)27-22)28-8-10-29(11-9-28)21-6-7-25-18-4-2-15(23)12-17(18)21/h7-12,15-19H,2-6,13-14H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,26,27);2-5,10-13H,6-9H2,1H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H,26,27)/t17-,18?,19?;14-;13-;14-/m1111/s1 |
| InChIKey | BWESAHPQGOTEPJ-IJHVTDNPSA-N |
| XLogP | 19.64 |
| TPSA | 206.03 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 122 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1671.33 |
| LogP ≤ 5 | 19.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 15 |