RI3
Summary
| Name: | (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
| Formula: | C18 H16 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 358.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-4-cyclopropyl-3-fluoranyl-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(F)CN(CC1C1CC1)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H16F2N4O2/c19-10-3-4-11-13(5-10)23-15-14(11)16(22-8-21-15)24-6-12(9-1-2-9)18(20,7-24)17(25)26/h3-5,8-9,12H,1-2,6-7H2,(H,25,26)(H,21,22,23)/t12-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | NYJHYZIQBWNOCJ-SGTLLEGYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(F)CN(C[C@H]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(F)CN(C[CH]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H]([C@@](C4)(C(=O)O)F)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C(C4)(C(=O)O)F)C5CC5 |
