C198H220F7N21O12 — CID 158868859
7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-propylheptanamide;(E)-7-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propylhept-2-enamide;(E)-8-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propyloct-2-enamide;7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylheptanamide;(E)-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-piperidin-1-ylhept-2-en-1-one;(E)-N-methyl-7-[[5-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide (PubChem CID 158868859) has the molecular formula C198H220F7N21O12 and a molecular weight of 3219.06 g/mol. Its IUPAC name is 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-propylheptanamide;(E)-7-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propylhept-2-enamide;(E)-8-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propyloct-2-enamide;7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylheptanamide;(E)-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-piperidin-1-ylhept-2-en-1-one;(E)-N-methyl-7-[[5-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide.
| Compound Name | 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-propylheptanamide;(E)-7-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propylhept-2-enamide;(E)-8-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propyloct-2-enamide;7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylheptanamide;(E)-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-piperidin-1-ylhept-2-en-1-one;(E)-N-methyl-7-[[5-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide |
|---|---|
| PubChem CID | 158868859 |
| Molecular Formula | C198H220F7N21O12 |
| Molecular Weight | 3219.06 g/mol |
| Exact Mass | 3216.71 |
| IUPAC Name | 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-propylheptanamide;(E)-7-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propylhept-2-enamide;(E)-8-[[5-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N-methyl-N-propyloct-2-enamide;7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylheptanamide;(E)-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-piperidin-1-ylhept-2-en-1-one;(E)-N-methyl-7-[[5-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide |
| SMILES | CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N2CCCCC2)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.CC/C(=C(/c1ccc(OCCCCCCC(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.CCCN(C)C(=O)/C=C/CCCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.CCCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.CCCN(C)C(=O)CCCCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1.CNC(=O)/C=C/CCCCOc1ccc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1 |
| InChI | InChI=1S/C35H39N3O2.C34H39FN4O2.C34H40FN3O2.C33H37FN4O2.C32H37N3O2.C30H28F4N4O2/c1-2-32(27-13-7-5-8-14-27)35(29-18-21-33-30(25-29)26-36-37-33)28-16-19-31(20-17-28)40-24-12-4-3-9-15-34(39)38-22-10-6-11-23-38;1-4-21-39(3)32(40)16-12-7-6-8-13-22-41-31-20-18-27(24-36-31)33(28(5-2)25-14-10-9-11-15-25)26-17-19-30-29(23-26)34(35)38-37-30;1-4-22-38(3)32(39)15-11-6-7-12-23-40-28-19-16-26(17-20-28)33(29(5-2)25-13-9-8-10-14-25)27-18-21-31-30(24-27)34(35)37-36-31;1-4-20-38(3)31(39)15-11-6-7-12-21-40-30-19-17-26(23-35-30)32(27(5-2)24-13-9-8-10-14-24)25-16-18-29-28(22-25)33(34)37-36-29;1-4-29(24-12-8-7-9-13-24)32(26-17-20-30-27(22-26)23-33-34-30)25-15-18-28(19-16-25)37-21-11-6-5-10-14-31(36)35(2)3;1-35-26(39)11-7-2-3-8-16-40-27-15-13-22(19-36-27)28(21-12-14-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-9-5-4-6-10-20/h5,7-9,13-21,25-26H,2-4,6,10-12,22-24H2,1H3,(H,36,37);9-12,14-20,23-24H,4-8,13,21-22H2,1-3H3,(H,37,38);8-10,13-14,16-21,24H,4-7,11-12,15,22-23H2,1-3H3,(H,36,37);8-11,13-19,22-23H,4-7,12,20-21H2,1-3H3,(H,36,37);7-9,12-13,15-20,22-23H,4-6,10-11,14,21H2,1-3H3,(H,33,34);4-7,9-15,17,19H,2-3,8,16,18H2,1H3,(H,35,39)(H,37,38)/b15-9+,35-32+;16-12+,33-28-;33-29+;15-11+,32-27-;32-29+;11-7+,28-24+ |
| InChIKey | JBOYQIKENYINPN-VINXJQGJSA-N |
| XLogP | 45.80 |
| TPSA | 396.78 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 238 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3219.06 |
| LogP ≤ 5 | 45.80 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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