Q1Y
Summary
| Name: | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide |
| Formula: | C28 H27 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 502.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(2~{H}-indazol-3-ylmethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c6(OCC1C(CCNC1)c2ccc(c(c2)C(NCc4c3c(cccc3)nn4)=O)F)cc5c(OCO5)cc6 |
| InChI | InChI | 1.03 | InChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | KGSBEYKVWODBRD-ICSRJNTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H]4COc5ccc6OCOc6c5 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2[nH]nc3ccccc23)[CH]4CCNC[CH]4COc5ccc6OCOc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)[C@@H]4CCNC[C@H]4COc5ccc6c(c5)OCO6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)C4CCNCC4COc5ccc6c(c5)OCO6 |
