WVA
Summary
| Name: | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one |
| Synonyms: | Sisunatovir |
| Formula: | C23 H22 F4 N4 O |
| Formal charge: | 0 |
| Formula weight: | 446.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one |
| OpenEye OEToolkits | 2.0.7 | 1'-[[5-(aminomethyl)-1-[4,4,4-tris(fluoranyl)butyl]benzimidazol-2-yl]methyl]-6'-fluoranyl-spiro[cyclopropane-1,3'-indole]-2'-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 |
| InChIKey | InChI | 1.03 | JOPCJJSYRPUEDS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
| SMILES | CACTVS | 3.385 | NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |
