C92H93F6N23O4 — CID 161099683
[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 161099683) has the molecular formula C92H93F6N23O4 and a molecular weight of 1698.90 g/mol. Its IUPAC name is [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
| Compound Name | [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone |
|---|---|
| PubChem CID | 161099683 |
| Molecular Formula | C92H93F6N23O4 |
| Molecular Weight | 1698.90 g/mol |
| Exact Mass | 1697.77 |
| IUPAC Name | [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone |
| SMILES | Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)c(F)c1 |
| InChI | InChI=1S/C24H23F2N5O.C24H25FN6O.C22H22F2N6O.C22H23FN6O/c1-14-10-18(26)22(29-12-14)30-19-11-15-6-7-20(19)31(13-15)24(32)16-4-2-5-17(25)21(16)23-27-8-3-9-28-23;1-14-10-18(25)22(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)17-6-4-15(2)29-21(17)23-26-8-3-9-27-23;1-13-9-17(24)21(25-11-13)28-18-10-14-5-6-19(18)29(12-14)22(31)15-3-2-4-16(23)20(15)30-26-7-8-27-30;1-14-10-17(23)21(24-12-14)27-18-11-15-6-7-20(18)28(13-15)22(30)16-4-2-3-5-19(16)29-25-8-9-26-29/h2-5,8-10,12,15,19-20H,6-7,11,13H2,1H3,(H,29,30);3-4,6,8-10,12,16,19-20H,5,7,11,13H2,1-2H3,(H,28,30);2-4,7-9,11,14,18-19H,5-6,10,12H2,1H3,(H,25,28);2-5,8-10,12,15,18,20H,6-7,11,13H2,1H3,(H,24,27) |
| InChIKey | UIGHZOLSYBHTHD-UHFFFAOYSA-N |
| XLogP | 14.59 |
| TPSA | 306.79 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 125 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1698.90 |
| LogP ≤ 5 | 14.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |