C74H63F6N13O6S2 — CID 158379888
2-cyclopropyl-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]acetamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide (PubChem CID 158379888) has the molecular formula C74H63F6N13O6S2 and a molecular weight of 1408.52 g/mol. Its IUPAC name is 2-cyclopropyl-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]acetamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide.
| Compound Name | 2-cyclopropyl-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]acetamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158379888 |
| Molecular Formula | C74H63F6N13O6S2 |
| Molecular Weight | 1408.52 g/mol |
| Exact Mass | 1407.44 |
| IUPAC Name | 2-cyclopropyl-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]acetamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide |
| SMILES | CNC1(C(=O)Nc2cc3c(/C=C/c4cccs4)n[nH]c3cc2F)CC1.O=C(CC1CC1)Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F.O=C(Nc1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cc1F)C1(O)CC1.O=C(Nc1cc2c(/C=C/c3cccs3)n[nH]c2cc1F)C1(O)CC1 |
| InChI | InChI=1S/C20H17F2N3O.C19H15F2N3O2.C18H17FN4OS.C17H14FN3O2S/c21-14-6-3-12(4-7-14)5-8-17-15-10-19(16(22)11-18(15)25-24-17)23-20(26)9-13-1-2-13;20-12-3-1-2-11(8-12)4-5-15-13-9-17(14(21)10-16(13)24-23-15)22-18(25)19(26)6-7-19;1-20-18(6-7-18)17(24)21-16-9-12-14(5-4-11-3-2-8-25-11)22-23-15(12)10-13(16)19;18-12-9-14-11(8-15(12)19-16(22)17(23)5-6-17)13(20-21-14)4-3-10-2-1-7-24-10/h3-8,10-11,13H,1-2,9H2,(H,23,26)(H,24,25);1-5,8-10,26H,6-7H2,(H,22,25)(H,23,24);2-5,8-10,20H,6-7H2,1H3,(H,21,24)(H,22,23);1-4,7-9,23H,5-6H2,(H,19,22)(H,20,21)/b8-5+;2*5-4+;4-3+ |
| InChIKey | GVQSMKIOTAVVOR-BCAYQTNHSA-N |
| XLogP | 15.25 |
| TPSA | 283.61 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 101 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1408.52 |
| LogP ≤ 5 | 15.25 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 13 |