D60
Summary
Name: | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid |
Formula: | C23 H18 F2 N4 O3 |
Formal charge: | 0 |
Formula weight: | 436.411 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H18F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2,4,6-12H,3,5H2,1H3,(H,26,27)(H,31,32) |
InChIKey | InChI | 1.03 | NNCTWMTXMLKLDE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2 |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O |