9QI
Summary
| Name: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile |
| Formula: | C21 H13 F7 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-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-oxidanylidene-1~{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(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33) |
| InChIKey | InChI | 1.03 | VZPBEVWOYXRBLB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F |
| SMILES | CACTVS | 3.385 | Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)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)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N |
