LNH
Summary
| Name: | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid |
| Formula: | C23 H21 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 443.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid |
| OpenEye OEToolkits | 1.7.2 | 3-[5-acetamido-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5 |
| InChI | InChI | 1.03 | InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33) |
| InChIKey | InChI | 1.03 | FXZDYVDTIVZZCX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 |
| SMILES | CACTVS | 3.370 | CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 |
