A1AS3
Summary
| Name: | (1R,2S,5R)-N-[(1R)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C27 H31 F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 549.56 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5R)-N-[(1R)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(5-fluoranylisoquinolin-4-yl)ethyl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(C=N)c3cncc4cccc(F)c43)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C27H31F4N5O3/c1-25(2,3)21(35-24(39)27(29,30)31)23(38)36-12-15-19(26(15,4)5)20(36)22(37)34-17(9-32)14-11-33-10-13-7-6-8-16(28)18(13)14/h6-11,15,17,19-21,32H,12H2,1-5H3,(H,34,37)(H,35,39)/b32-9+/t15-,17-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | AWTVASNPIYMKCD-QVWCVXCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc4cccc(F)c34)C2(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=N)c3cncc4cccc(F)c34)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](c1cncc2c1c(ccc2)F)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cncc4c3c(ccc4)F)C |
