C109H119F3N24O — CID 159769251
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine (PubChem CID 159769251) has the molecular formula C109H119F3N24O and a molecular weight of 1838.31 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine.
| Compound Name | 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine |
|---|---|
| PubChem CID | 159769251 |
| Molecular Formula | C109H119F3N24O |
| Molecular Weight | 1838.31 g/mol |
| Exact Mass | 1837.00 |
| IUPAC Name | 1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one;(1S)-N-methyl-1-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine;(1S)-N-methyl-1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethanamine |
| SMILES | CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5ccccc5)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)cc2)[nH]1.CN[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1 |
| InChI | InChI=1S/C34H36N6O.C26H27F3N6.C25H28N6.C24H28N6/c1-23(35-2)33-36-21-29(38-33)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-37-34(39-30)31-9-6-20-40(31)32(41)19-10-24-7-4-3-5-8-24;1-15(30-2)24-32-14-21(33-24)18-9-5-16(6-10-18)17-7-11-19(12-8-17)22-23(26(27,28)29)35-25(34-22)20-4-3-13-31-20;1-16(26-2)24-28-14-22(30-24)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-15-29-25(31-23)21-4-3-13-27-21;1-15(25-3)23-27-13-21(29-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)22-14-28-24(30-22)16(2)26-4/h3-5,7-8,11-18,21-23,31,35H,6,9-10,19-20H2,1-2H3,(H,36,38)(H,37,39);5-12,14-15,20,30-31H,3-4,13H2,1-2H3,(H,32,33)(H,34,35);5-12,14-16,21,26-27H,3-4,13H2,1-2H3,(H,28,30)(H,29,31);5-16,25-26H,1-4H3,(H,27,29)(H,28,30)/t23-,31-;15-,20-;16-,21-;15-,16-/m0000/s1 |
| InChIKey | NFXCOQVLSWYUBJ-CUNXAUFXSA-N |
| XLogP | 22.10 |
| TPSA | 333.96 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1838.31 |
| LogP ≤ 5 | 22.10 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 16 |