8EI
Summary
| Name: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate |
| Formula: | C20 H20 Cl F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 446.863 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | (1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(6~{S})-3-[(3-chloranyl-4-fluoranyl-phenyl)carbamoyl]-2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrrol-6-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cnc(COC(=O)NC2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1 |
| InChI | InChI | 1.03 | InChI=1S/C20H20ClFN6O3/c1-27-8-13-12(18(27)19(29)24-11-3-5-15(22)14(21)7-11)4-6-16(13)25-20(30)31-9-17-23-10-28(2)26-17/h3,5,7-8,10,16H,4,6,9H2,1-2H3,(H,24,29)(H,25,30)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | XELJQKQGQUNRJT-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1 |
| SMILES | CACTVS | 3.385 | Cn1cnc(COC(=O)N[CH]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)OCc4ncn(n4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(=O)OCc4ncn(n4)C |
