A3J
Summary
| Name: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile |
| Formula: | C16 H17 F3 N4 O |
| Formal charge: | 0 |
| Formula weight: | 338.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | 2-ethyl-7-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-5-(trifluoromethyl)-1~{H}-pyrrolo[3,2-b]pyridine-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O |
| InChI | InChI | 1.03 | InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | PSWIJUOHBAWLCU-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O |
