C98H99F4N15O13 — CID 157049923
3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(morpholine-4-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(piperidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide (PubChem CID 157049923) has the molecular formula C98H99F4N15O13 and a molecular weight of 1770.95 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(morpholine-4-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(piperidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide.
| Compound Name | 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(morpholine-4-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(piperidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 157049923 |
| Molecular Formula | C98H99F4N15O13 |
| Molecular Weight | 1770.95 g/mol |
| Exact Mass | 1769.75 |
| IUPAC Name | 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(morpholine-4-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(piperidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-2H-indazole-5-carboxamide |
| SMILES | COc1c(C(=O)NC2(C(=O)N3CCCC3)CC2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NC2(C(=O)N3CCCCC3)CC2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NC2(C(=O)N3CCOCC3)CC2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)N[C@@H]2CCC[C@H]2O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12 |
| InChI | InChI=1S/C26H27FN4O3.C25H25FN4O4.C25H25FN4O3.C22H22FN3O3/c1-34-23-19(24(32)28-26(13-14-26)25(33)31-15-3-2-4-16-31)10-12-21-22(23)20(29-30-21)11-7-17-5-8-18(27)9-6-17;1-33-22-18(23(31)27-25(10-11-25)24(32)30-12-14-34-15-13-30)7-9-20-21(22)19(28-29-20)8-4-16-2-5-17(26)6-3-16;1-33-22-18(23(31)27-25(12-13-25)24(32)30-14-2-3-15-30)9-11-20-21(22)19(28-29-20)10-6-16-4-7-17(26)8-5-16;1-29-21-15(22(28)24-16-3-2-4-19(16)27)10-12-18-20(21)17(25-26-18)11-7-13-5-8-14(23)9-6-13/h5-12H,2-4,13-16H2,1H3,(H,28,32)(H,29,30);2-9H,10-15H2,1H3,(H,27,31)(H,28,29);4-11H,2-3,12-15H2,1H3,(H,27,31)(H,28,29);5-12,16,19,27H,2-4H2,1H3,(H,24,28)(H,25,26)/b11-7+;8-4+;10-6+;11-7+/t;;;16-,19-/m...1/s1 |
| InChIKey | AABOSFJKMHHPBH-RJBNTKTBSA-N |
| XLogP | 14.45 |
| TPSA | 358.43 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1770.95 |
| LogP ≤ 5 | 14.45 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 17 |