82H
Summary
| Name: | Velsecorat |
| Synonyms: | 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide 3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide |
| Formula: | C32 H32 F2 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 606.616 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[5-[(1~{R},2~{S})-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-~{N}-[(3~{R})-oxolan-3-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | ZZWJKLGCDHYVMB-BWGXUDETSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[CH]4CCOC4)c5ccc6OCCOc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F |
