WFE
Summary
| Name: | N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide |
| Formula: | C20 H22 F2 N6 O |
| Formal charge: | 0 |
| Formula weight: | 400.425 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide |
| OpenEye OEToolkits | 1.7.0 | N-[[(3S)-3-azanyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluoro-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(c(F)c1)C(=O)NCC4(N)CCN(c2ncnc3c2c(cn3)CC)C4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12 |
| SMILES | CACTVS | 3.370 | CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(F)cc4F)C3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCc1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(CNC(=O)c4ccc(cc4F)F)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCc1c[nH]c2c1c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N |
| InChI | InChI | 1.03 | InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | MOZRQQTUYAYCQT-FQEVSTJZSA-N |
