C113H107F5N20O13 — CID 158809560
N-[4-(dimethylamino)-4-oxobutyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-oxoazepan-3-yl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-2H-indazole-5-carboxamide (PubChem CID 158809560) has the molecular formula C113H107F5N20O13 and a molecular weight of 2048.22 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-oxobutyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-oxoazepan-3-yl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-2H-indazole-5-carboxamide.
| Compound Name | N-[4-(dimethylamino)-4-oxobutyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-oxoazepan-3-yl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-2H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 158809560 |
| Molecular Formula | C113H107F5N20O13 |
| Molecular Weight | 2048.22 g/mol |
| Exact Mass | 2046.82 |
| IUPAC Name | N-[4-(dimethylamino)-4-oxobutyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-oxoazepan-3-yl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-2H-indazole-5-carboxamide |
| SMILES | CNC(=O)[C@H](C)NC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OC.COc1c(C(=O)NC2CCCCNC2=O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCCCC(=O)N(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccccn2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2cccnc2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12 |
| InChI | InChI=1S/C23H23FN4O3.C23H25FN4O3.2C23H19FN4O2.C21H21FN4O3/c1-31-21-16(22(29)26-19-4-2-3-13-25-23(19)30)10-12-18-20(21)17(27-28-18)11-7-14-5-8-15(24)9-6-14;1-28(2)20(29)5-4-14-25-23(30)17-11-13-19-21(22(17)31-3)18(26-27-19)12-8-15-6-9-16(24)10-7-15;1-30-22-18(23(29)26-14-16-3-2-12-25-13-16)9-11-20-21(22)19(27-28-20)10-6-15-4-7-17(24)8-5-15;1-30-22-18(23(29)26-14-17-4-2-3-13-25-17)10-12-20-21(22)19(27-28-20)11-7-15-5-8-16(24)9-6-15;1-12(20(27)23-2)24-21(28)15-9-11-17-18(19(15)29-3)16(25-26-17)10-6-13-4-7-14(22)8-5-13/h5-12,19H,2-4,13H2,1H3,(H,25,30)(H,26,29)(H,27,28);6-13H,4-5,14H2,1-3H3,(H,25,30)(H,26,27);2*2-13H,14H2,1H3,(H,26,29)(H,27,28);4-12H,1-3H3,(H,23,27)(H,24,28)(H,25,26)/b11-7+;12-8+;10-6+;11-7+;10-6+/t;;;;12-/m....0/s1 |
| InChIKey | IUMSGAYWBFQSMK-CJEVLBMASA-N |
| XLogP | 17.92 |
| TPSA | 439.34 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2048.22 |
| LogP ≤ 5 | 17.92 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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