C69H57F11N12O6 — CID 159639644
[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 159639644) has the molecular formula C69H57F11N12O6 and a molecular weight of 1359.27 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
| Compound Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
|---|---|
| PubChem CID | 159639644 |
| Molecular Formula | C69H57F11N12O6 |
| Molecular Weight | 1359.27 g/mol |
| Exact Mass | 1358.43 |
| IUPAC Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
| SMILES | Cc1cccc(C(=O)N2C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)c1-c1ccccn1.O=C(c1c(F)cccc1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2 |
| InChI | InChI=1S/C25H22F3N3O2.C23H18F4N4O2.C21H17F4N5O2/c1-15-5-4-6-18(23(15)19-7-2-3-12-29-19)24(32)31-17-9-10-20(31)21(13-17)33-22-11-8-16(14-30-22)25(26,27)28;24-14-11-29-21(30-12-14)16-3-1-2-4-17(16)22(32)31-15-6-7-18(31)19(9-15)33-20-8-5-13(10-28-20)23(25,26)27;22-14-2-1-3-16(30-27-8-9-28-30)19(14)20(31)29-13-5-6-15(29)17(10-13)32-18-7-4-12(11-26-18)21(23,24)25/h2-8,11-12,14,17,20-21H,9-10,13H2,1H3;1-5,8,10-12,15,18-19H,6-7,9H2;1-4,7-9,11,13,15,17H,5-6,10H2 |
| InChIKey | MQEMXNAWKSJIOR-UHFFFAOYSA-N |
| XLogP | 13.46 |
| TPSA | 196.67 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 98 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1359.27 |
| LogP ≤ 5 | 13.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |