QNG
Summary
| Name: | N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide |
| Synonyms: | Lenacapavir |
| Formula: | C39 H32 Cl F10 N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 968.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-3-(methylsulfonylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]ethyl]-2-[(2~{S},4~{R})-5,5-bis(fluoranyl)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7 |
| InChI | InChI | 1.03 | InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | BRYXUCLEHAUSDY-WEWMWRJBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C |
