LGX
Summary
| Name: | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine |
| Formula: | C22 H21 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 432.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R)-2-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pyrrolidin-1-yl](6-fluoropyridin-3-yl)methanone |
| OpenEye OEToolkits | 1.7.0 | [(2R)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoropyridin-3-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(c2)C3CC3)c5cccn5n4 |
| SMILES_CANONICAL | CACTVS | 3.370 | Fc1ccc(cn1)C(=O)N2CCC[C@@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3 |
| SMILES | CACTVS | 3.370 | Fc1ccc(cn1)C(=O)N2CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(nc(nn2c1)[C@H]3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | XXGADWBTSMHVDF-MRXNPFEDSA-N |
