A1ITF
Summary
| Name: | 4-[(3~{S},5~{R})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile |
| Formula: | C20 H23 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 398.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{S},5~{R})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H23FN6O2/c1-29-17-7-14(10-27(12-17)19(28)13-6-16(8-22)24-9-13)18-2-4-23-20(25-18)26-5-3-15(21)11-26/h2,4,6,9,14-15,17,24H,3,5,7,10-12H2,1H3/t14-,15+,17+/m0/s1 |
| InChIKey | InChI | 1.06 | OVZHFGJRKASRRF-ZMSDIMECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1C[C@@H](CN(C1)C(=O)c2c[nH]c(c2)C#N)c3ccnc(n3)N4CC[C@@H](F)C4 |
| SMILES | CACTVS | 3.385 | CO[CH]1C[CH](CN(C1)C(=O)c2c[nH]c(c2)C#N)c3ccnc(n3)N4CC[CH](F)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@H]1C[C@@H](CN(C1)C(=O)c2cc([nH]c2)C#N)c3ccnc(n3)N4CC[C@H](C4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1CC(CN(C1)C(=O)c2cc([nH]c2)C#N)c3ccnc(n3)N4CCC(C4)F |
