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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:14 UTC

Update Date

2021-09-26 22:59:14 UTC

HMDB ID

HMDB0248772

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

Description

3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248772
     RDKit          3D
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
 27 29  0  0  0  0  0  0  0  0999 V2000
    4.6864    2.8549   -1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.8088   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5273   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301   -0.5735   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.8045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8484   -0.1555 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.9353    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.8802   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0353    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -0.0709    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5509    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2342    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -0.3467    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.4068    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.7380    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    2.5227    0.8129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    2.2916    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.5333    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.8339    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.1033    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.3308   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -0.4593   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.8841    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.4084    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -0.0346    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    3.3316    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1892   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
  8 21  2  0
 21  3  1  0
 20  9  1  0
 18 12  1  0
  4 22  1  0
  7 23  1  0
 13 24  1  0
 14 25  1  0
 17 26  1  0
 21 27  1  0
M  END


  Mrv1652309112104132D          

 21 23  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.5832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  3  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248772

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H

> <INCHI_KEY>
RBSPCALDSNXWEP-UHFFFAOYSA-N

> <FORMULA>
C14H6F2N4O

> <MOLECULAR_WEIGHT>
284.226

> <EXACT_MASS>
284.050967155

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9195123408484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.5012193483333327

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2475898848173492

> <JCHEM_POLAR_SURFACE_AREA>
75.6

> <JCHEM_REFRACTIVITY>
90.8123

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248772
     RDKit          3D
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
 27 29  0  0  0  0  0  0  0  0999 V2000
    4.6864    2.8549   -1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.8088   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5273   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301   -0.5735   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.8045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8484   -0.1555 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.9353    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.8802   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0353    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -0.0709    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5509    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2342    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -0.3467    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.4068    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.7380    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    2.5227    0.8129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    2.2916    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.5333    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.8339    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.1033    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.3308   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -0.4593   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.8841    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.4084    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -0.0346    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    3.3316    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1892   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
  8 21  2  0
 21  3  1  0
 20  9  1  0
 18 12  1  0
  4 22  1  0
  7 23  1  0
 13 24  1  0
 14 25  1  0
 17 26  1  0
 21 27  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.841  -6.689   0.000  0.00  0.00           N+0
HETATM   21  F   UNK     0       0.006  -9.985   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0248772
HETATM    1  N1  UNL     1       4.686   2.855  -1.562  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.326   1.809  -1.225  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.876   0.527  -0.787  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.730  -0.573  -0.676  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.278  -1.805  -0.251  1.00  0.00           C  
HETATM    6  F1  UNL     1       5.130  -2.848  -0.156  1.00  0.00           F  
HETATM    7  C5  UNL     1       2.937  -1.935   0.071  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.060  -0.880  -0.023  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.657  -1.035   0.319  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.252  -0.071   0.257  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.445  -0.551   0.640  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.665   0.234   0.692  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.849  -0.347   1.100  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.003   0.407   1.147  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.964   1.738   0.784  1.00  0.00           C  
HETATM   16  F2  UNL     1      -6.078   2.523   0.813  1.00  0.00           F  
HETATM   17  C13 UNL     1      -3.787   2.292   0.384  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.690   1.533   0.351  1.00  0.00           N  
HETATM   19  N4  UNL     1      -1.236  -1.834   0.937  1.00  0.00           N  
HETATM   20  O1  UNL     1       0.019  -2.103   0.740  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.538   0.331  -0.448  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.770  -0.459  -0.929  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.554  -2.884   0.406  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.852  -1.408   1.384  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.940  -0.035   1.465  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.680   3.332   0.084  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.879   1.189  -0.535  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6    7    7
CONECT    7    8   23
CONECT    8    9   21   21
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   13   18
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16   17
CONECT   17   18   18   26
CONECT   19   20
CONECT   21   27
END

HMDB0248772
     RDKit          3D
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
 27 29  0  0  0  0  0  0  0  0999 V2000
    4.6864    2.8549   -1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.8088   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5273   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301   -0.5735   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.8045   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8484   -0.1555 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.9353    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.8802   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0353    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -0.0709    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5509    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2342    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -0.3467    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.4068    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.7380    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    2.5227    0.8129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    2.2916    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.5333    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.8339    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.1033    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.3308   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -0.4593   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.8841    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -1.4084    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -0.0346    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    3.3316    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.1892   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
  8 21  2  0
 21  3  1  0
 20  9  1  0
 18 12  1  0
  4 22  1  0
  7 23  1  0
 13 24  1  0
 14 25  1  0
 17 26  1  0
 21 27  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₆F₂N₄O

Average Molecular Weight

284.226

Monoisotopic Molecular Weight

284.050967155

IUPAC Name

3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

Traditional Name

3-fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

CAS Registry Number

Not Available

SMILES

FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N

InChI Identifier

InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H

InChI Key

RBSPCALDSNXWEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Benzonitrile
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Oxacycle
Azacycle
Carbonitrile
Nitrile
Cyanide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.81 m³·mol⁻¹	ChemAxon
Polarizability	25.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.847	30932474
DeepCCS	[M-H]-	164.49	30932474
DeepCCS	[M-2H]-	198.12	30932474
DeepCCS	[M+Na]+	173.347	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile	FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N	3039.6	Standard polar	33892256
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile	FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N	2387.1	Standard non polar	33892256
3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile	FC1=CN=C(C=C1)C1=NOC(=N1)C1=CC(F)=CC(=C1)C#N	2219.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-0012-1690000000-cb8bfa0ff59b69f3d4c1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 10V, Positive-QTOF	splash10-000i-0090000000-d1ebc687561295a65d9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 20V, Positive-QTOF	splash10-000i-0090000000-d1ebc687561295a65d9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 40V, Positive-QTOF	splash10-0a4r-0090000000-1d03f0ca9c5bdfcdd742	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 10V, Negative-QTOF	splash10-001i-0090000000-fc290a28a54863610e80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 20V, Negative-QTOF	splash10-001i-0090000000-fc290a28a54863610e80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 40V, Negative-QTOF	splash10-0a59-0190000000-810a3f3ed6a3f0cd47a6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8014449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9838729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (HMDB0248772)

MOL for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

3D MOL for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

3D SDF for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

3D-SDF for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

PDB for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

3D PDB for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

SMILES for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

INCHI for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

Structure for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

3D Structure for HMDB0248772 (3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra