A1AAO
Summary
| Name: | N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide |
| Synonyms: | GS-CA1 |
| Formula: | C41 H36 Cl F8 N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 958.339 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-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})-1-[3-[1-[2,2-bis(fluoranyl)ethyl]-4-chloranyl-3-(cyclopropylsulfonylamino)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-[(2~{S},4~{R})-9-[bis(fluoranyl)methyl]-5,5-bis(fluoranyl)-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 | O=S(=O)(Nc1nn(CC(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)F)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | CPCUUUACFKQOHY-GKRYNVPLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(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(C(F)F)c4[CH]5C[CH]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(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)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(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)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C |
