C82H86F2N28O5 — CID 158973262
[2-fluoro-6-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 158973262) has the molecular formula C82H86F2N28O5 and a molecular weight of 1581.78 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone.
| Compound Name | [2-fluoro-6-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone |
|---|---|
| PubChem CID | 158973262 |
| Molecular Formula | C82H86F2N28O5 |
| Molecular Weight | 1581.78 g/mol |
| Exact Mass | 1580.73 |
| IUPAC Name | [2-fluoro-6-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone |
| SMILES | COc1ccc(C(=O)N2CC3CC(Nc4cnc(C)cn4)C2C3)c(-n2nccn2)c1.Cc1cnc(NC2CC3CC2N(C(=O)c2c(F)cccc2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2cc(F)ccc2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2cccc(C)c2-n2nccn2)C3)cn1 |
| InChI | InChI=1S/C21H23N7O2.C21H23N7O.2C20H20FN7O/c1-13-10-23-20(11-22-13)26-17-7-14-8-19(17)27(12-14)21(29)16-4-3-15(30-2)9-18(16)28-24-5-6-25-28;1-13-4-3-5-16(20(13)28-24-6-7-25-28)21(29)27-12-15-8-17(18(27)9-15)26-19-11-22-14(2)10-23-19;1-12-9-23-19(10-22-12)26-16-6-13-7-18(16)27(11-13)20(29)15-8-14(21)2-3-17(15)28-24-4-5-25-28;1-12-9-23-18(10-22-12)26-15-7-13-8-17(15)27(11-13)20(29)19-14(21)3-2-4-16(19)28-24-5-6-25-28/h3-6,9-11,14,17,19H,7-8,12H2,1-2H3,(H,23,26);3-7,10-11,15,17-18H,8-9,12H2,1-2H3,(H,23,26);2-5,8-10,13,16,18H,6-7,11H2,1H3,(H,23,26);2-6,9-10,13,15,17H,7-8,11H2,1H3,(H,23,26) |
| InChIKey | JOBQYUUOJYNIGX-UHFFFAOYSA-N |
| XLogP | 8.92 |
| TPSA | 364.55 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 117 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1581.78 |
| LogP ≤ 5 | 8.92 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 29 |