C96H97F7N24O4 — CID 158647820
[6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 158647820) has the molecular formula C96H97F7N24O4 and a molecular weight of 1783.98 g/mol. Its IUPAC name is [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
| Compound Name | [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol |
|---|---|
| PubChem CID | 158647820 |
| Molecular Formula | C96H97F7N24O4 |
| Molecular Weight | 1783.98 g/mol |
| Exact Mass | 1782.80 |
| IUPAC Name | [6-[6-[[(1S)-1-(3,4-difluoro-5-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[2-(4-fluorophenyl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol |
| SMILES | Cc1cn(-c2ccc(-c3cc(C)c(NCCc4ccc(F)cc4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4cc(C)c(F)c(F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(C)c(C(F)(F)F)c4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccc(F)c(C)c4)nn3)nc2CO)cn1 |
| InChI | InChI=1S/C25H25F3N6O.C24H24F2N6O.C24H25FN6O.C23H23FN6O/c1-14-5-6-18(10-19(14)25(26,27)28)17(4)30-24-15(2)9-21(32-33-24)20-7-8-23(22(12-35)31-20)34-11-16(3)29-13-34;1-13-7-17(9-18(25)23(13)26)16(4)28-24-14(2)8-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-9-18(5-6-19(14)25)17(4)27-24-15(2)10-21(29-30-24)20-7-8-23(22(12-32)28-20)31-11-16(3)26-13-31;1-15-11-20(28-29-23(15)25-10-9-17-3-5-18(24)6-4-17)19-7-8-22(21(13-31)27-19)30-12-16(2)26-14-30/h5-11,13,17,35H,12H2,1-4H3,(H,30,33);5-10,12,16,33H,11H2,1-4H3,(H,28,31);5-11,13,17,32H,12H2,1-4H3,(H,27,30);3-8,11-12,14,31H,9-10,13H2,1-2H3,(H,25,29)/t17-;16-;17-;/m000./s1 |
| InChIKey | IBEKWNNTNMAWRC-QKTOIHANSA-N |
| XLogP | 18.01 |
| TPSA | 355.00 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1783.98 |
| LogP ≤ 5 | 18.01 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |