C144H189F4N21O18S6 — CID 158404642
N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide (PubChem CID 158404642) has the molecular formula C144H189F4N21O18S6 and a molecular weight of 2770.62 g/mol. Its IUPAC name is N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide.
| Compound Name | N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide |
|---|---|
| PubChem CID | 158404642 |
| Molecular Formula | C144H189F4N21O18S6 |
| Molecular Weight | 2770.62 g/mol |
| Exact Mass | 2768.28 |
| IUPAC Name | N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[7-fluoro-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide;N-[3-(diethylamino)propylsulfonyl]-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide |
| SMILES | CCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C)c2)cc(F)c2c1CCC2.CCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C)c2)cc(F)cc1C(C)C.CCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C)c2)ccc2c1CCC2.[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)CCCN(CC)CC)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCN(CC)CC)ccn1.[C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)CCCN(CC)CC)CCC3)ccn1 |
| InChI | InChI=1S/C24H29FN4O3S.C24H31FN4O3S.C24H32FN3O3S.C24H34FN3O3S.C24H30N4O3S.C24H33N3O3S/c1-4-29(5-2)12-7-13-33(31,32)28-24(30)16-21-18-8-6-9-19(18)22(25)15-20(21)17-10-11-27-23(14-17)26-3;1-6-29(7-2)11-8-12-33(31,32)28-24(30)16-22-20(17(3)4)14-19(25)15-21(22)18-9-10-27-23(13-18)26-5;1-4-28(5-2)12-7-13-32(30,31)27-24(29)16-22-19-8-6-9-20(19)23(25)15-21(22)18-10-11-26-17(3)14-18;1-6-28(7-2)11-8-12-32(30,31)27-24(29)16-23-21(17(3)4)14-20(25)15-22(23)19-9-10-26-18(5)13-19;1-4-28(5-2)14-7-15-32(30,31)27-24(29)17-22-20-9-6-8-18(20)10-11-21(22)19-12-13-26-23(16-19)25-3;1-4-27(5-2)14-7-15-31(29,30)26-24(28)17-23-21-9-6-8-19(21)10-11-22(23)20-12-13-25-18(3)16-20/h10-11,14-15H,4-9,12-13,16H2,1-2H3,(H,28,30);9-10,13-15,17H,6-8,11-12,16H2,1-4H3,(H,28,30);10-11,14-15H,4-9,12-13,16H2,1-3H3,(H,27,29);9-10,13-15,17H,6-8,11-12,16H2,1-5H3,(H,27,29);10-13,16H,4-9,14-15,17H2,1-2H3,(H,27,29);10-13,16H,4-9,14-15,17H2,1-3H3,(H,26,28) |
| InChIKey | GYNJMOQPURQNFE-UHFFFAOYSA-N |
| XLogP | 22.15 |
| TPSA | 489.30 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 193 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2770.62 |
| LogP ≤ 5 | 22.15 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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