C69H63F10N15O4 — CID 158062369
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 158062369) has the molecular formula C69H63F10N15O4 and a molecular weight of 1356.34 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
| Compound Name | (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
|---|---|
| PubChem CID | 158062369 |
| Molecular Formula | C69H63F10N15O4 |
| Molecular Weight | 1356.34 g/mol |
| Exact Mass | 1355.50 |
| IUPAC Name | (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
| SMILES | COc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2 |
| InChI | InChI=1S/C24H20F4N4O.C23H22F3N5O2.C22H21F3N6O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-33-18-5-6-19(21(12-18)31-28-8-9-29-31)22(32)30-17-4-7-20(30)14(11-17)10-16-3-2-15(13-27-16)23(24,25)26;1-13-2-6-18(20(28-13)30-9-8-27-29-30)21(32)31-17-5-7-19(31)14(11-17)10-16-4-3-15(12-26-16)22(23,24)25/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-3,5-6,8-9,12-14,17,20H,4,7,10-11H2,1H3;2-4,6,8-9,12,14,17,19H,5,7,10-11H2,1H3 |
| InChIKey | FKUNVBHYBINPDW-UHFFFAOYSA-N |
| XLogP | 12.48 |
| TPSA | 208.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 98 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1356.34 |
| LogP ≤ 5 | 12.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |