KHH
Summary
| Name: | methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate |
| Formula: | C22 H24 F2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 474.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H24F2N6O4/c1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2/h3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33)/t18-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | KNQPQNPPLBJXJR-GCJKJVERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1nn(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c(C=C)cc3F)CC#N |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1nn(cc1C(N)=O)[C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N |
