A1A1D
Summary
| Name: | 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one |
| Formula: | C22 H23 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 460.452 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one |
| OpenEye OEToolkits | 2.0.7 | 6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2~{S})-4,4,4-tris(fluoranyl)butan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]-3~{H}-isoindol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2CNC)OC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | DVPICGLUATZNJY-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[C@@H](C)CC(F)(F)F |
| SMILES | CACTVS | 3.385 | CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[CH](C)CC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC |
