C82H94Cl5F6N13O7 — CID 159272892
(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol (PubChem CID 159272892) has the molecular formula C82H94Cl5F6N13O7 and a molecular weight of 1664.99 g/mol. Its IUPAC name is (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol.
| Compound Name | (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol |
|---|---|
| PubChem CID | 159272892 |
| Molecular Formula | C82H94Cl5F6N13O7 |
| Molecular Weight | 1664.99 g/mol |
| Exact Mass | 1661.57 |
| IUPAC Name | (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol |
| SMILES | CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CCNC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.OC1(c2cc(Cl)cc3cn[nH]c23)C2CC3CC(C2)CC1C3.O[C@@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.O[C@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2 |
| InChI | InChI=1S/C17H20ClF3N4O2.C17H19ClN2O.C16H17ClF3N3O2.2C16H19ClN2O/c1-2-22-16(27)25-5-3-10(4-6-25)17(20,21)15(26)12-13(19)11(18)7-9-8-23-24-14(9)12;18-14-6-11-8-19-20-16(11)15(7-14)17(21)12-2-9-1-10(4-12)5-13(17)3-9;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12;2*17-12-7-11-9-18-19-14(11)13(8-12)15(20)16-4-1-10(2-5-16)3-6-16/h7-8,10,15,26H,2-6H2,1H3,(H,22,27)(H,23,24);6-10,12-13,21H,1-5H2,(H,19,20);6-7,10,15,25H,2-5H2,1H3,(H,21,22);2*7-10,15,20H,1-6H2,(H,18,19)/t;;;2*10?,15-,16?/m...10/s1 |
| InChIKey | KXXWPGQUNPUFDQ-KHQZXMSHSA-N |
| XLogP | 19.05 |
| TPSA | 297.20 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 113 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.99 |
| LogP ≤ 5 | 19.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 12 |