ZS3
Summary
| Name: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| Formula: | C21 H18 F2 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 452.417 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-5-[[1-(3-fluoranylpyridin-2-yl)-2-oxidanylidene-pyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccnc1N1C=CC=C(Nc2cc(NC)n3ncc(c3n2)C(=O)NC2CC2F)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C21H18F2N8O2/c1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19/h2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32)/t13-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | FFJRAFFUQOURPS-DZGCQCFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[C@@H]5C[C@@H]5F |
| SMILES | CACTVS | 3.385 | CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[CH]5C[CH]5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1cc(nc2n1ncc2C(=O)N[C@@H]3C[C@@H]3F)NC4=CC=CN(C4=O)c5c(cccn5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1cc(nc2n1ncc2C(=O)NC3CC3F)NC4=CC=CN(C4=O)c5c(cccn5)F |
