C101H82F10N16O8S — CID 158845442
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;N-cyclopropyl-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 158845442) has the molecular formula C101H82F10N16O8S and a molecular weight of 1869.92 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;N-cyclopropyl-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
| Compound Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;N-cyclopropyl-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 158845442 |
| Molecular Formula | C101H82F10N16O8S |
| Molecular Weight | 1869.92 g/mol |
| Exact Mass | 1868.61 |
| IUPAC Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;N-cyclopropyl-4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(furan-2-ylmethyl)-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide;4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide |
| SMILES | CC(C)[C@@H](CO)NC(=O)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F.C[C@H](NC(=O)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F)C(N)=O.O=C(NC1CC1)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F.O=C(NCc1ccco1)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F.O=C(NCc1cccs1)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F |
| InChI | InChI=1S/C21H15F2N3O2.C21H21F2N3O2.C21H15F2N3OS.C19H16F2N4O2.C19H15F2N3O/c22-14-4-1-3-13(11-14)6-8-17-19-18(26-25-17)9-7-16(20(19)23)21(27)24-12-15-5-2-10-28-15;1-12(2)18(11-27)24-21(28)15-7-9-17-19(20(15)23)16(25-26-17)8-6-13-4-3-5-14(22)10-13;22-14-4-1-3-13(11-14)6-8-17-19-18(26-25-17)9-7-16(20(19)23)21(27)24-12-15-5-2-10-28-15;1-10(18(22)26)23-19(27)13-6-8-15-16(17(13)21)14(24-25-15)7-5-11-3-2-4-12(20)9-11;20-12-3-1-2-11(10-12)4-8-15-17-16(24-23-15)9-7-14(18(17)21)19(25)22-13-5-6-13/h1-11H,12H2,(H,24,27)(H,25,26);3-10,12,18,27H,11H2,1-2H3,(H,24,28)(H,25,26);1-11H,12H2,(H,24,27)(H,25,26);2-10H,1H3,(H2,22,26)(H,23,27)(H,24,25);1-4,7-10,13H,5-6H2,(H,22,25)(H,23,24)/b3*8-6+;7-5+;8-4+/t;18-;;10-;/m.1.0./s1 |
| InChIKey | IYTQVSDFHTWYMV-IKPNWBBSSA-N |
| XLogP | 19.81 |
| TPSA | 365.36 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1869.92 |
| LogP ≤ 5 | 19.81 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 14 |