C80H69F8N13O8 — CID 160923017
cis-(1R,2S)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2-hydroxycyclopentane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;(2S,4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 160923017) has the molecular formula C80H69F8N13O8 and a molecular weight of 1492.50 g/mol. Its IUPAC name is cis-(1R,2S)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2-hydroxycyclopentane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;(2S,4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide.
| Compound Name | cis-(1R,2S)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2-hydroxycyclopentane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;(2S,4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 160923017 |
| Molecular Formula | C80H69F8N13O8 |
| Molecular Weight | 1492.50 g/mol |
| Exact Mass | 1491.53 |
| IUPAC Name | cis-(1R,2S)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2-hydroxycyclopentane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-hydroxycyclopropane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide;(2S,4R)-N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide |
| SMILES | O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)C1(CO)CC1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)C1(O)CC1.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)[C@@H]1CCC[C@@H]1O.O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)[C@@H]1C[C@@H](O)CN1 |
| InChI | InChI=1S/C21H19F2N3O2.C20H18F2N4O2.C20H17F2N3O2.C19H15F2N3O2/c22-13-7-4-12(5-8-13)6-9-17-15-10-19(16(23)11-18(15)26-25-17)24-21(28)14-2-1-3-20(14)27;21-12-4-1-11(2-5-12)3-6-16-14-8-18(15(22)9-17(14)26-25-16)24-20(28)19-7-13(27)10-23-19;21-13-4-1-12(2-5-13)3-6-16-14-9-18(15(22)10-17(14)25-24-16)23-19(27)20(11-26)7-8-20;20-12-4-1-11(2-5-12)3-6-15-13-9-17(14(21)10-16(13)24-23-15)22-18(25)19(26)7-8-19/h4-11,14,20,27H,1-3H2,(H,24,28)(H,25,26);1-6,8-9,13,19,23,27H,7,10H2,(H,24,28)(H,25,26);1-6,9-10,26H,7-8,11H2,(H,23,27)(H,24,25);1-6,9-10,26H,7-8H2,(H,22,25)(H,23,24)/b9-6+;3*6-3+/t14-,20+;13-,19+;;/m11../s1 |
| InChIKey | SSGVLTGLHFHLQS-HEPIUQMISA-N |
| XLogP | 13.98 |
| TPSA | 324.07 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 109 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1492.50 |
| LogP ≤ 5 | 13.98 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 13 |