9PJ
Summary
| Name: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile |
| Formula: | C22 H15 F7 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 516.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile |
| OpenEye OEToolkits | 2.0.7 | 5-[bis(fluoranyl)methyl]-3-[1-[(5-fluoranyl-2-methyl-6-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-6-oxidanylidene-4-[1,1,2,2-tetrakis(fluoranyl)ethyl]pyrimidin-5-yl]oxy-2-methyl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | YVSVCEXZEPOJHL-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F |
| SMILES | CACTVS | 3.385 | CC1=NC(=O)C(=C[CH]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)F)(F)F)C(F)F)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)F)(F)F)C(F)F)C#N |
