C100H88F10N18O7S — CID 158047373
1-amino-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]cyclopentane-1-carboxamide;bis(N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]oxolane-2-carboxamide);(2R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]pyrrolidine-2-carboxamide;(4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 158047373) has the molecular formula C100H88F10N18O7S and a molecular weight of 1875.97 g/mol. Its IUPAC name is 1-amino-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]cyclopentane-1-carboxamide;bis(N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]oxolane-2-carboxamide);(2R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]pyrrolidine-2-carboxamide;(4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1,3-thiazolidine-4-carboxamide.
| Compound Name | 1-amino-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]cyclopentane-1-carboxamide;bis(N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]oxolane-2-carboxamide);(2R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]pyrrolidine-2-carboxamide;(4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1,3-thiazolidine-4-carboxamide |
|---|---|
| PubChem CID | 158047373 |
| Molecular Formula | C100H88F10N18O7S |
| Molecular Weight | 1875.97 g/mol |
| Exact Mass | 1874.66 |
| IUPAC Name | 1-amino-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]cyclopentane-1-carboxamide;bis(N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]oxolane-2-carboxamide);(2R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]pyrrolidine-2-carboxamide;(4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1,3-thiazolidine-4-carboxamide |
| SMILES | NC1(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)CCCC1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)C1CCCO1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)C1CCCO1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)[C@@H]1CSCN1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)[C@H]1CCCN1 |
| InChI | InChI=1S/C21H20F2N4O.C20H18F2N4O.2C20H17F2N3O2.C19H16F2N4OS/c22-14-6-3-13(4-7-14)5-8-17-15-11-19(16(23)12-18(15)27-26-17)25-20(28)21(24)9-1-2-10-21;21-13-6-3-12(4-7-13)5-8-16-14-10-19(15(22)11-18(14)26-25-16)24-20(27)17-2-1-9-23-17;2*21-13-6-3-12(4-7-13)5-8-16-14-10-18(15(22)11-17(14)25-24-16)23-20(26)19-2-1-9-27-19;20-12-4-1-11(2-5-12)3-6-15-13-7-17(14(21)8-16(13)25-24-15)23-19(26)18-9-27-10-22-18/h3-8,11-12H,1-2,9-10,24H2,(H,25,28)(H,26,27);3-8,10-11,17,23H,1-2,9H2,(H,24,27)(H,25,26);2*3-8,10-11,19H,1-2,9H2,(H,23,26)(H,24,25);1-8,18,22H,9-10H2,(H,23,26)(H,24,25)/b4*8-5+;6-3+/t;17-;;;18-/m.1..0/s1 |
| InChIKey | FJBPNDHKFAJOMU-SWCVANMSSA-N |
| XLogP | 19.79 |
| TPSA | 357.44 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1875.97 |
| LogP ≤ 5 | 19.79 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 16 |