C97H102F2N22O4 — CID 161323281
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone (PubChem CID 161323281) has the molecular formula C97H102F2N22O4 and a molecular weight of 1678.03 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone.
| Compound Name | [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone |
|---|---|
| PubChem CID | 161323281 |
| Molecular Formula | C97H102F2N22O4 |
| Molecular Weight | 1678.03 g/mol |
| Exact Mass | 1676.84 |
| IUPAC Name | [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-(5-fluoropyrimidin-2-yl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone |
| SMILES | Cc1ccc(NC2CC3CCC2N(C(=O)c2cccnc2-c2ncc(F)cn2)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2nc(C)ccc2-c2ccccn2)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccc2C)C3)nc1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncccc2-c2ncc(F)cn2)C3)nc1 |
| InChI | InChI=1S/C26H29N5O.C25H27N5O.2C23H23FN6O/c1-16-6-9-23(28-13-16)30-21-12-19-7-8-22(21)31(15-19)26(32)25-20(11-17(2)14-29-25)24-18(3)5-4-10-27-24;1-16-6-11-23(27-14-16)29-21-13-18-8-10-22(21)30(15-18)25(31)24-19(9-7-17(2)28-24)20-5-3-4-12-26-20;1-14-4-7-20(26-10-14)29-18-9-15-5-6-19(18)30(13-15)23(31)17-3-2-8-25-21(17)22-27-11-16(24)12-28-22;1-14-4-7-20(26-10-14)29-18-9-15-5-6-19(18)30(13-15)23(31)21-17(3-2-8-25-21)22-27-11-16(24)12-28-22/h4-6,9-11,13-14,19,21-22H,7-8,12,15H2,1-3H3,(H,28,30);3-7,9,11-12,14,18,21-22H,8,10,13,15H2,1-2H3,(H,27,29);2*2-4,7-8,10-12,15,18-19H,5-6,9,13H2,1H3,(H,26,29) |
| InChIKey | VKKWVGCYNVAYPA-UHFFFAOYSA-N |
| XLogP | 15.80 |
| TPSA | 309.82 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 125 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1678.03 |
| LogP ≤ 5 | 15.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |