0B9
Summary
| Name: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
| Formula: | C22 H24 Cl F N6 O |
| Formal charge: | 0 |
| Formula weight: | 442.917 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(3-chloranyl-5-fluoranyl-phenyl)amino]-2-cyclopropyl-~{N}-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.03 | InChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | OETOLISJTPMUFM-VQIMIIECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4ncnc5[nH]ccc45)c1 |
| SMILES | CACTVS | 3.385 | Fc1cc(Cl)cc(N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[nH]ccc45)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C@@H](C4CC4)Nc5cc(cc(c5)Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F |
