1LE
Summary
| Name: | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide |
| Formula: | C24 H28 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 452.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-cyano-N-(2-methyl-1-oxidanyl-propan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3 |
| InChI | InChI | 1.03 | InChI=1S/C24H28N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-7,9-11,16,29H,8,13H2,1-5H3,(H,26,30)(H,27,28)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | ARQUOOKSSVJHHS-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23 |
| SMILES | CACTVS | 3.370 | COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N)C(=O)NC(C)(C)CO)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(CO)NC(=O)[C@@H](Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(CO)NC(=O)C(Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N |
