C98H102F4N22O4 — CID 158446322
[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 158446322) has the molecular formula C98H102F4N22O4 and a molecular weight of 1728.04 g/mol. Its IUPAC name is [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
| Compound Name | [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone |
|---|---|
| PubChem CID | 158446322 |
| Molecular Formula | C98H102F4N22O4 |
| Molecular Weight | 1728.04 g/mol |
| Exact Mass | 1726.84 |
| IUPAC Name | [6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone |
| SMILES | Cc1cnc(NC2CC3CCC2N(C(=O)c2cc(C)ccc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)cc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(C)nc2-c2ncccn2)C3)c(F)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2nc(C)ccc2-c2ncccn2)C3)c(F)c1 |
| InChI | InChI=1S/2C25H26FN5O.2C24H25FN6O/c1-15-4-6-18(19(10-15)23-27-8-3-9-28-23)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;1-15-4-6-18(23-27-8-3-9-28-23)19(10-15)25(32)31-14-17-5-7-22(31)21(12-17)30-24-20(26)11-16(2)13-29-24;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;1-14-10-18(25)23(28-12-14)30-19-11-16-5-7-20(19)31(13-16)24(32)21-17(6-4-15(2)29-21)22-26-8-3-9-27-22/h2*3-4,6,8-11,13,17,21-22H,5,7,12,14H2,1-2H3,(H,29,30);2*3-4,6,8-10,12,16,19-20H,5,7,11,13H2,1-2H3,(H,28,30) |
| InChIKey | HDKZBRPILOPFEG-UHFFFAOYSA-N |
| XLogP | 16.39 |
| TPSA | 309.82 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 128 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1728.04 |
| LogP ≤ 5 | 16.39 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |