A1IEW
Summary
| Name: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
| Formula: | C28 H32 F3 N7 O |
| Formal charge: | 0 |
| Formula weight: | 539.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/t18-,19-,27+/m0/s1 |
| InChIKey | InChI | 1.06 | MIDJBXBDZRDWNR-RWYJCYHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F |
