C70H61Cl3F9N15O3 — CID 161321512
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 161321512) has the molecular formula C70H61Cl3F9N15O3 and a molecular weight of 1437.70 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.
| Compound Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone |
|---|---|
| PubChem CID | 161321512 |
| Molecular Formula | C70H61Cl3F9N15O3 |
| Molecular Weight | 1437.70 g/mol |
| Exact Mass | 1435.40 |
| IUPAC Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone |
| SMILES | Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)n1.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c(-c2ncccn2)c1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2 |
| InChI | InChI=1S/2C24H21ClF3N5O.C22H19ClF3N5O/c1-13-3-5-17(22-29-7-2-8-30-22)21(32-13)23(34)33-16-4-6-20(33)14(9-16)10-19-18(25)11-15(12-31-19)24(26,27)28;1-13-7-17(22-29-5-2-6-30-22)21(32-11-13)23(34)33-16-3-4-20(33)14(8-16)9-19-18(25)10-15(12-31-19)24(26,27)28;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;2,5-7,10-12,14,16,20H,3-4,8-9H2,1H3;1-4,7-8,11-13,15,19H,5-6,9-10H2 |
| InChIKey | VKEZYMLUFKEQCC-UHFFFAOYSA-N |
| XLogP | 14.87 |
| TPSA | 207.65 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 100 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1437.70 |
| LogP ≤ 5 | 14.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |