C122H129F2N21O17S4 — CID 159693229
4-[4-(6-cyclopropylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(6-ethylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;1-[4-[4-[6-(2-fluoro-4-methoxy-3-pyridinyl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone;4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1-methylpiperazin-2-one;4-[4-(6-methylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine (PubChem CID 159693229) has the molecular formula C122H129F2N21O17S4 and a molecular weight of 2327.77 g/mol. Its IUPAC name is 4-[4-(6-cyclopropylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(6-ethylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;1-[4-[4-[6-(2-fluoro-4-methoxy-3-pyridinyl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone;4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1-methylpiperazin-2-one;4-[4-(6-methylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine.
| Compound Name | 4-[4-(6-cyclopropylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(6-ethylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;1-[4-[4-[6-(2-fluoro-4-methoxy-3-pyridinyl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone;4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1-methylpiperazin-2-one;4-[4-(6-methylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine |
|---|---|
| PubChem CID | 159693229 |
| Molecular Formula | C122H129F2N21O17S4 |
| Molecular Weight | 2327.77 g/mol |
| Exact Mass | 2325.87 |
| IUPAC Name | 4-[4-(6-cyclopropylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(6-ethylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;1-[4-[4-[6-(2-fluoro-4-methoxy-3-pyridinyl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone;4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1-methylpiperazin-2-one;4-[4-(6-methylsulfonyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.COCCOc1ccc2c(c1)C(c1ccnc(N3CCN(C)C(=O)C3)c1)=NC2.COc1ccnc(F)c1-c1ccc2c(c1)C(c1ccnc(N3CCN(C(C)=O)CC3)c1)=NC2.CS(=O)(=O)Cc1cc2c(cc1F)CN=C2c1ccnc(N2CCOCC2)c1.CS(=O)(=O)c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.O=S(=O)(c1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2)C1CC1 |
| InChI | InChI=1S/C25H24FN5O2.C21H24N4O3.C20H21N3O3S.C19H20FN3O3S.C19H21N3O3S.C18H19N3O3S/c1-16(32)30-9-11-31(12-10-30)22-14-18(5-7-27-22)24-20-13-17(3-4-19(20)15-29-24)23-21(33-2)6-8-28-25(23)26;1-24-7-8-25(14-20(24)26)19-11-15(5-6-22-19)21-18-12-17(28-10-9-27-2)4-3-16(18)13-23-21;24-27(25,16-3-4-16)17-2-1-15-13-22-20(18(15)12-17)14-5-6-21-19(11-14)23-7-9-26-10-8-23;1-27(24,25)12-15-8-16-14(9-17(15)20)11-22-19(16)13-2-3-21-18(10-13)23-4-6-26-7-5-23;1-2-26(23,24)16-4-3-15-13-21-19(17(15)12-16)14-5-6-20-18(11-14)22-7-9-25-10-8-22;1-25(22,23)15-3-2-14-12-20-18(16(14)11-15)13-4-5-19-17(10-13)21-6-8-24-9-7-21/h3-8,13-14H,9-12,15H2,1-2H3;3-6,11-12H,7-10,13-14H2,1-2H3;1-2,5-6,11-12,16H,3-4,7-10,13H2;2-3,8-10H,4-7,11-12H2,1H3;3-6,11-12H,2,7-10,13H2,1H3;2-5,10-11H,6-9,12H2,1H3 |
| InChIKey | MWRGLAFICNWWFF-UHFFFAOYSA-N |
| XLogP | 12.94 |
| TPSA | 425.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2327.77 |
| LogP ≤ 5 | 12.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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