A1C7M
Summary
| Name: | (3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| Formula: | C20 H20 Cl F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 489.851 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{R})-1'-[5-azanyl-1-[(2~{S})-1,1,1-tris(fluoranyl)butan-2-yl]pyrazol-4-yl]carbonyl-6-chloranyl-5-fluoranyl-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C(CC)n1ncc(c1N)C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12 |
| InChI | InChI | 1.06 | InChI=1S/C20H20ClF4N5O3/c1-2-13(20(23,24)25)30-16(26)10(8-27-30)17(31)29-7-3-6-19(9-29)14-12(28-18(32)33-19)5-4-11(21)15(14)22/h4-5,8,13H,2-3,6-7,9,26H2,1H3,(H,28,32)/t13-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | YJYGVGUKZJMLBY-DJJJIMSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](n1ncc(c1N)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](n1ncc(c1N)C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@@H](C(F)(F)F)n1c(c(cn1)C(=O)N2CCC[C@]3(C2)c4c(ccc(c4F)Cl)NC(=O)O3)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(C(F)(F)F)n1c(c(cn1)C(=O)N2CCCC3(C2)c4c(ccc(c4F)Cl)NC(=O)O3)N |
