IUPAC name
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate
SMILES
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1
Compound class
;
Therapeutic area
For the treatment of cystic fibrosis.
Common name
Talniflumate
IUPAC name
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate
SMILES
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1
INCHI
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
FORMULA
C21H13F3N2O4
Common name
Talniflumate
IUPAC name
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate
Molecular weight
414.334
clogP
3.985
clogS
-5.880
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
77.52
Number of Rings
4
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00014 | pyridine |
|
c1cccnc1 | 0.0333 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00162 | trifluoromethylbenzene |
|
c1ccc(cc1)C(F)(F)F | 0.0172 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF01793 | pyridin-2-amine |
|
Nc1ncccc1 | 0.0031 |
| FDBF03151 | 3-(trifluoromethyl)aniline |
|
c1(cc(ccc1)C(F)(F)F)N | 0.0014 |
| FDBF04375 | N-phenylpyridin-2-amine |
|
c1(ccccc1)Nc2ncccc2 | 0.0007 |
8 ,
1
