A1PRF
Summary
| Name: | (3R)-3-(4,4-difluorocyclohexyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| Formula: | C16 H18 F2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 352.336 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-(4,4-difluorocyclohexyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-[4,4-bis(fluoranyl)cyclohexyl]-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)C1CCC(F)(F)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C16H18F2N4O3/c17-16(18)4-1-9(2-5-16)11(7-12(23)24)22-15(25)13-10-3-6-19-14(10)21-8-20-13/h3,6,8-9,11H,1-2,4-5,7H2,(H,22,25)(H,23,24)(H,19,20,21)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | WLPPMAPJSJOKAJ-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)C3CCC(F)(F)CC3 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)C3CCC(F)(F)CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)N[C@H](CC(=O)O)C3CCC(CC3)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)C3CCC(CC3)(F)F |
