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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:34 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248293

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

Description

N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position. Based on a literature review very few articles have been published on N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(1r)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-n-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 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


  Mrv1652309112103332D          

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M  END

HMDB0248293
     RDKit          3D
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyri...
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M  END


  Mrv1652309112103332D          

 44 48  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0248293

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C(C=C1)N1C(=O)C2=C(N=CC=C2)N=C1C(C)N(CC1=CN=CC=C1)C(=O)CC1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3

> <INCHI_KEY>
WQTKNBPCJKRYPA-UHFFFAOYSA-N

> <FORMULA>
C32H28F3N5O4

> <MOLECULAR_WEIGHT>
603.602

> <EXACT_MASS>
603.209338891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.61028732451448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[3-(4-ethoxyphenyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-2-yl]ethyl}-N-[(pyridin-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.690405972333334

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.814267587439443

> <JCHEM_POLAR_SURFACE_AREA>
97.22000000000001

> <JCHEM_REFRACTIVITY>
153.87459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl}-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248293
     RDKit          3D
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyri...
 72 76  0  0  0  0  0  0  0  0999 V2000
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 44 72  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      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   42  F   UNK     0     -13.337   3.080   0.000  0.00  0.00           F+0
HETATM   43  F   UNK     0     -12.773   5.184   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0     -11.233   2.516   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   20                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   14   20                                                       
CONECT   20   19   10   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0248293
HETATM    1  C1  UNL     1      -8.278   3.446  -0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.155   2.506  -0.997  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.483   2.106   0.160  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.397   1.253   0.212  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.866   0.977   1.455  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.782   0.127   1.507  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.227  -0.445   0.351  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.112  -1.303   0.503  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.869  -0.756   0.610  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.760   0.715   0.517  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.774   1.448   1.799  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.475   1.042  -0.219  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.442   1.695  -1.506  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.562   0.812  -2.666  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.250  -0.249  -2.895  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.121  -1.076  -4.024  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.887  -0.764  -4.915  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.702   0.286  -4.702  1.00  0.00           N  
HETATM   19  C15 UNL     1       1.559   1.059  -3.620  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.748   0.760   0.360  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.873   0.279   1.529  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.976   1.023  -0.392  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.198   0.696   0.396  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.773  -0.544   0.419  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.905  -0.769   1.170  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.483   0.249   1.914  1.00  0.00           C  
HETATM   27  O3  UNL     1       7.612   0.055   2.673  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.929   0.236   2.189  1.00  0.00           C  
HETATM   29  F1  UNL     1       9.083  -0.653   1.125  1.00  0.00           F  
HETATM   30  F2  UNL     1       9.808  -0.169   3.173  1.00  0.00           F  
HETATM   31  F3  UNL     1       9.150   1.520   1.767  1.00  0.00           F  
HETATM   32  C23 UNL     1       5.904   1.490   1.887  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.770   1.702   1.130  1.00  0.00           C  
HETATM   34  N4  UNL     1       0.227  -1.505   0.770  1.00  0.00           N  
HETATM   35  C25 UNL     1       0.156  -2.833   0.833  1.00  0.00           C  
HETATM   36  N5  UNL     1       1.281  -3.560   0.995  1.00  0.00           N  
HETATM   37  C26 UNL     1       1.217  -4.895   1.060  1.00  0.00           C  
HETATM   38  C27 UNL     1      -0.001  -5.516   0.959  1.00  0.00           C  
HETATM   39  C28 UNL     1      -1.169  -4.803   0.792  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.078  -3.438   0.729  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.186  -2.646   0.566  1.00  0.00           C  
HETATM   42  O4  UNL     1      -3.340  -3.174   0.468  1.00  0.00           O  
HETATM   43  C31 UNL     1      -3.760  -0.168  -0.888  1.00  0.00           C  
HETATM   44  C32 UNL     1      -4.844   0.684  -0.931  1.00  0.00           C  
HETATM   45  H1  UNL     1      -9.176   3.223  -1.123  1.00  0.00           H  
HETATM   46  H2  UNL     1      -8.511   3.299   0.530  1.00  0.00           H  
HETATM   47  H3  UNL     1      -7.975   4.479  -0.755  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.484   3.068  -1.686  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.607   1.620  -1.476  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.293   1.417   2.345  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.368  -0.086   2.489  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.582   1.112  -0.139  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.691   0.716   2.651  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.128   2.105   1.908  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.689   2.049   1.927  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.260   2.477  -1.506  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.539   2.233  -1.601  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.039  -0.497  -2.209  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.791  -1.911  -4.168  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.984  -1.405  -5.785  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.202   1.918  -3.417  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.051   2.072  -0.712  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.046   0.360  -1.296  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.323  -1.334  -0.158  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.380  -1.740   1.209  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.356   2.296   2.472  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.359   2.710   1.152  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.131  -5.462   1.191  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.003  -6.607   1.019  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.096  -5.342   0.719  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.367  -0.589  -1.803  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.284   0.922  -1.894  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4
CONECT    4    5    5   44
CONECT    5    6   50
CONECT    6    7    7   51
CONECT    7    8   43
CONECT    8    9   41
CONECT    9   10   34   34
CONECT   10   11   12   52
CONECT   11   53   54   55
CONECT   12   13   20
CONECT   13   14   56   57
CONECT   14   15   15   19
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   18   60
CONECT   18   19   19
CONECT   19   61
CONECT   20   21   21   22
CONECT   22   23   62   63
CONECT   23   24   24   33
CONECT   24   25   64
CONECT   25   26   26   65
CONECT   26   27   32
CONECT   27   28
CONECT   28   29   30   31
CONECT   32   33   33   66
CONECT   33   67
CONECT   34   35
CONECT   35   36   36   40
CONECT   36   37
CONECT   37   38   38   68
CONECT   38   39   69
CONECT   39   40   40   70
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   44   71
CONECT   44   72
END

HMDB0248293
     RDKit          3D
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyri...
 72 76  0  0  0  0  0  0  0  0999 V2000
   -8.2784    3.4464   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.5056   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    2.1055    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972    1.2533    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    0.9770    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.1265    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.4454    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.3030    0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.7560    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    0.7150    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.4477    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.0420   -0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    1.6953   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.8120   -2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.2493   -2.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -1.0760   -4.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.7636   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.2859   -4.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.0586   -3.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.7603    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.2787    1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    1.0230   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.6965    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -0.5436    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -0.7694    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828    0.2486    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120    0.0545    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294    0.2360    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831   -0.6526    1.1251 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077   -0.1692    3.1732 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499    1.5197    1.7667 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    1.4901    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.7016    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -1.5052    0.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -2.8325    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -3.5605    0.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -4.8951    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -5.5157    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -4.8026    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -3.4383    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.6456    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -3.1741    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -0.1680   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    0.6840   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1762    3.2225   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    3.2993    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754    4.4786   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    3.0682   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.6199   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    1.4170    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.0862    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    1.1121   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.7163    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    2.1051    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.0492    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.4769   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.2332   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -0.4973   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -1.9115   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.4053   -5.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.9178   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    2.0715   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    0.3604   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.3337   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -1.7400    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    2.2960    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    2.7101    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -5.4616    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -6.6073    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -5.3418    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -0.5892   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    0.9216   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  2  0
  9 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  7 43  1  0
 43 44  2  0
 44  4  1  0
 41  8  1  0
 19 14  1  0
 33 23  1  0
 40 35  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  5 50  1  0
  6 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 32 66  1  0
 33 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 43 71  1  0
 44 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈F₃N₅O₄

Average Molecular Weight

603.602

Monoisotopic Molecular Weight

603.209338891

IUPAC Name

N-{1-[3-(4-ethoxyphenyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-2-yl]ethyl}-N-[(pyridin-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

Traditional Name

N-{1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl}-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

CAS Registry Number

Not Available

SMILES

CCOC1=CC=C(C=C1)N1C(=O)C2=C(N=CC=C2)N=C1C(C)N(CC1=CN=CC=C1)C(=O)CC1=CC=C(OC(F)(F)F)C=C1

InChI Identifier

InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3

InChI Key

WQTKNBPCJKRYPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Pyrido[2,3-d]pyrimidines

Direct Parent

Pyrido[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrido[2,3-d]pyrimidine
Phenylacetamide
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Pyridine
Pyrimidine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Trihalomethane
Lactam
Azacycle
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organooxygen compound
Organic oxide
Halomethane
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.86	ALOGPS
logP	5.69	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.87 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	234.161	30932474
DeepCCS	[M-H]-	232.31	30932474
DeepCCS	[M-2H]-	265.55	30932474
DeepCCS	[M+Na]+	239.767	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide	CCOC1=CC=C(C=C1)N1C(=O)C2=C(N=CC=C2)N=C1C(C)N(CC1=CN=CC=C1)C(=O)CC1=CC=C(OC(F)(F)F)C=C1	4781.5	Standard polar	33892256
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide	CCOC1=CC=C(C=C1)N1C(=O)C2=C(N=CC=C2)N=C1C(C)N(CC1=CN=CC=C1)C(=O)CC1=CC=C(OC(F)(F)F)C=C1	4178.2	Standard non polar	33892256
N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide	CCOC1=CC=C(C=C1)N1C(=O)C2=C(N=CC=C2)N=C1C(C)N(CC1=CN=CC=C1)C(=O)CC1=CC=C(OC(F)(F)F)C=C1	4299.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 10V, Positive-QTOF	splash10-0udi-0000009000-da8158451b55d61368ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 20V, Positive-QTOF	splash10-0ug0-0696548000-2e34331b731171edff33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 40V, Positive-QTOF	splash10-00kf-9310000000-9e670c9f6fa1813654b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 10V, Negative-QTOF	splash10-0udi-0000009000-7939d3d5012e258e4509	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 20V, Negative-QTOF	splash10-0udl-0292125000-b7e0e53c728ef744adaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide 40V, Negative-QTOF	splash10-0ab9-1698431000-9fdb449846ae78a870e3	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

8457740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10282265

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 N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (HMDB0248293)

MOL for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

3D MOL for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

3D SDF for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

3D-SDF for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

PDB for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

3D PDB for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

SMILES for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

INCHI for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

Structure for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

3D Structure for HMDB0248293 (N-[(1R)-1-[3-(4-Ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra