C108H107Cl5F4N20O8 — CID 158031633
4-[[6-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine;4-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]morpholine;1-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;N-[[5-[(Z)-2-[6-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 158031633) has the molecular formula C108H107Cl5F4N20O8 and a molecular weight of 2066.43 g/mol. Its IUPAC name is 4-[[6-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine;4-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]morpholine;1-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;N-[[5-[(Z)-2-[6-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
| Compound Name | 4-[[6-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine;4-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]morpholine;1-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;N-[[5-[(Z)-2-[6-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine |
|---|---|
| PubChem CID | 158031633 |
| Molecular Formula | C108H107Cl5F4N20O8 |
| Molecular Weight | 2066.43 g/mol |
| Exact Mass | 2062.70 |
| IUPAC Name | 4-[[6-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]pyridazin-3-yl]methyl]morpholine;4-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]morpholine;1-[[5-[(Z)-2-[5-[1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;N-[[5-[(Z)-2-[6-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine |
| SMILES | C[C@H](Oc1ccc2c(c1)C(/C=C(\F)c1ccc(CNC3CCOCC3)nc1)=NC2)c1c(Cl)cncc1Cl.Cc1cncc(Cl)c1C(C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(O)C4)nc3)c2c1.Cc1cncc(Cl)c1C(C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCOCC4)nn3)c2c1.Cc1cncc(Cl)c1C(C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCOCC4)nc3)c2c1 |
| InChI | InChI=1S/C28H27Cl2FN4O2.2C27H27ClFN5O2.C26H26ClFN6O2/c1-17(28-24(29)15-32-16-25(28)30)37-22-5-3-18-12-35-27(23(18)10-22)11-26(31)19-2-4-21(33-13-19)14-34-20-6-8-36-9-7-20;1-17-13-30-15-23(28)27(17)18(2)36-21-5-6-25-22(11-21)26(33-32-25)12-24(29)19-3-4-20(31-14-19)16-34-7-9-35-10-8-34;1-16-11-30-13-23(28)26(16)17(2)36-21-5-6-25-22(10-21)27(33-32-25)24(29)9-18-3-4-19(31-12-18)14-34-8-7-20(35)15-34;1-16-13-29-14-22(27)25(16)17(2)36-20-5-6-24-21(12-20)26(33-32-24)23(28)11-18-3-4-19(31-30-18)15-34-7-9-35-10-8-34/h2-5,10-11,13,15-17,20,34H,6-9,12,14H2,1H3;3-6,11-15,18H,7-10,16H2,1-2H3,(H,32,33);3-6,9-13,17,20,35H,7-8,14-15H2,1-2H3,(H,32,33);3-6,11-14,17H,7-10,15H2,1-2H3,(H,32,33)/b26-11-;24-12-;24-9-;23-11-/t17-;;;/m0.../s1 |
| InChIKey | FHGCPMJXMVVTBB-ZUAAGQEHSA-N |
| XLogP | 22.90 |
| TPSA | 321.00 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 145 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2066.43 |
| LogP ≤ 5 | 22.90 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |