C78H69F7N14O6S — CID 159551176
N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 159551176) has the molecular formula C78H69F7N14O6S and a molecular weight of 1463.55 g/mol. Its IUPAC name is N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide.
| Compound Name | N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 159551176 |
| Molecular Formula | C78H69F7N14O6S |
| Molecular Weight | 1463.55 g/mol |
| Exact Mass | 1462.51 |
| IUPAC Name | N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(methylamino)cyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide |
| SMILES | CNC1(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)CC1.CNC1(C(=O)Nc2cc3c(/C=C/c4cccc(F)c4)n[nH]c3cc2F)CC1.O=C(Nc1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cc1F)C1(CO)CC1.O=C(Nc1cc2c(/C=C/c3cccs3)n[nH]c2cc1F)C1(CO)CC1 |
| InChI | InChI=1S/2C20H18F2N4O.C20H17F2N3O2.C18H16FN3O2S/c1-23-20(8-9-20)19(27)24-18-10-14-16(25-26-17(14)11-15(18)22)7-4-12-2-5-13(21)6-3-12;1-23-20(7-8-20)19(27)24-18-10-14-16(25-26-17(14)11-15(18)22)6-5-12-3-2-4-13(21)9-12;21-13-3-1-2-12(8-13)4-5-16-14-9-18(15(22)10-17(14)25-24-16)23-19(27)20(11-26)6-7-20;19-13-9-15-12(8-16(13)20-17(24)18(10-23)5-6-18)14(21-22-15)4-3-11-2-1-7-25-11/h2-7,10-11,23H,8-9H2,1H3,(H,24,27)(H,25,26);2-6,9-11,23H,7-8H2,1H3,(H,24,27)(H,25,26);1-5,8-10,26H,6-7,11H2,(H,23,27)(H,24,25);1-4,7-9,23H,5-6,10H2,(H,20,24)(H,21,22)/b7-4+;6-5+;5-4+;4-3+ |
| InChIKey | MFKGMGUFZDSYEO-AFNJOIKXSA-N |
| XLogP | 14.77 |
| TPSA | 295.64 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 106 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1463.55 |
| LogP ≤ 5 | 14.77 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 13 |