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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:12:51 UTC

Update Date

2021-09-26 23:09:00 UTC

HMDB ID

HMDB0254768

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea

Description

1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(5-cyanopyridin-2-yl)-3-((1s,2s)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea 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

  Mrv1652309112116132D          

 27 29  0  0  0  0            999 V2000
    0.3020    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -3.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -6.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
  6 27  1  0  0  0  0
M  END

HMDB0254768
     RDKit          3D
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cy...
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0093    2.9134    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    1.9478    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.5500    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    0.3450    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.6056    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -1.8632    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.9815    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.8314   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -3.9428   -0.3976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.5692    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -1.6141   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.5986    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.3756   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.1332   -1.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.0133   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.0724    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.2977   -1.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.4309   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    0.3438   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    0.4877    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056    0.7400   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.9090   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.0562   -0.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.8253   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.6813   -2.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.4947    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.7821    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    3.2448    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    3.7873    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9591    2.3927    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.2007   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    2.1248    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.9750    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -3.9530   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.1758   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -2.2072    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.4459    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.5089    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.0695   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4232   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.1324    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    0.4058    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.0340   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.3303    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26  5  1  0
 13 11  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 27 44  1  0
M  END

  Mrv1652309112116132D          

 27 29  0  0  0  0            999 V2000
    0.3020    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -3.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -6.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254768

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=C(O)C(C2CC2NC(=O)NC2=NC=C(C=C2)C#N)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)

> <INCHI_KEY>
NKPHEWJJTGPRSL-UHFFFAOYSA-N

> <FORMULA>
C19H17FN4O3

> <MOLECULAR_WEIGHT>
368.368

> <EXACT_MASS>
368.128468586

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.985812028541815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
3.0456293226666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.777624725825065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.935911545560502

> <JCHEM_PKA_STRONGEST_BASIC>
0.07168529094567166

> <JCHEM_POLAR_SURFACE_AREA>
115.11

> <JCHEM_REFRACTIVITY>
97.37740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254768
     RDKit          3D
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cy...
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0093    2.9134    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    1.9478    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.5500    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    0.3450    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.6056    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -1.8632    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.9815    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.8314   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -3.9428   -0.3976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.5692    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -1.6141   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.5986    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.3756   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.1332   -1.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.0133   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.0724    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.2977   -1.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.4309   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    0.3438   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    0.4877    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056    0.7400   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.9090   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.0562   -0.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.8253   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.6813   -2.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.4947    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.7821    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    3.2448    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    3.7873    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9591    2.3927    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.2007   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    2.1248    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.9750    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -3.9530   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.1758   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -2.2072    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.4459    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.5089    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.0695   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4232   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.1324    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    0.4058    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.0340   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.3303    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26  5  1  0
 13 11  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 27 44  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       0.564   4.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   3.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.985   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564   1.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.104   1.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.104  -0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -1.095   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771  -0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.771   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437   1.985   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -6.105  -1.095   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0      -3.437  -2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.207  -3.969   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -5.541  -4.739   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.875  -3.969   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.875  -2.429   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -8.208  -4.739   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -8.208  -6.279   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.875  -7.049   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.875  -8.589   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.208  -9.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.542  -8.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.542  -7.049   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.208 -10.899   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -8.208 -12.439   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -0.770  -1.095   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27    6                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254768
HETATM    1  C1  UNL     1      -6.009   2.913   1.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.839   1.948   0.937  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.302   0.550   0.813  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.550   0.345   0.944  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.469  -0.606   0.555  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.011  -1.863   0.358  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.278  -2.981   0.039  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.914  -2.831  -0.089  1.00  0.00           C  
HETATM    9  F1  UNL     1      -2.203  -3.943  -0.398  1.00  0.00           F  
HETATM   10  C8  UNL     1      -2.265  -1.569   0.104  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.831  -1.614  -0.164  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.268  -1.599   0.794  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.006  -0.376  -0.084  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.072  -0.133  -1.060  1.00  0.00           N  
HETATM   15  C12 UNL     1       2.394   0.013  -0.538  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.726  -0.072   0.625  1.00  0.00           O  
HETATM   17  N2  UNL     1       3.405   0.298  -1.561  1.00  0.00           N  
HETATM   18  C13 UNL     1       4.775   0.431  -1.300  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.428   0.344  -0.102  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.788   0.488   0.025  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.606   0.740  -1.065  1.00  0.00           C  
HETATM   22  C17 UNL     1       9.008   0.909  -1.011  1.00  0.00           C  
HETATM   23  N3  UNL     1      10.153   1.056  -0.945  1.00  0.00           N  
HETATM   24  C18 UNL     1       6.908   0.825  -2.280  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.600   0.681  -2.376  1.00  0.00           N  
HETATM   26  C19 UNL     1      -3.045  -0.495   0.414  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.627   0.782   0.617  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.966   3.245   2.201  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.896   3.787   0.468  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.959   2.393   0.935  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.309   2.201  -0.029  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.119   2.125   1.727  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.108  -1.975   0.477  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.742  -3.953  -0.092  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.607  -2.176  -1.141  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.189  -2.207   0.558  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.118  -1.446   1.875  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.092   0.509   0.591  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.872  -0.069  -2.053  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.054   0.423  -2.564  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.851   0.132   0.796  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.309   0.406   0.973  1.00  0.00           H  
HETATM   43  H16 UNL     1       7.519   1.034  -3.177  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.897   1.330   0.614  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4    5
CONECT    5    6    6   26
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT   10   11   26   26
CONECT   11   12   13   35
CONECT   12   13   36   37
CONECT   13   14   38
CONECT   14   15   39
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   19   25
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   24
CONECT   22   23   23   23
CONECT   24   25   25   43
CONECT   26   27
CONECT   27   44
END

HMDB0254768
     RDKit          3D
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cy...
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.0093    2.9134    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    1.9478    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.5500    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    0.3450    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.6056    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -1.8632    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.9815    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -2.8314   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -3.9428   -0.3976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.5692    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -1.6141   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.5986    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.3756   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.1332   -1.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.0133   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.0724    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.2977   -1.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.4309   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    0.3438   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    0.4877    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056    0.7400   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.9090   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.0562   -0.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.8253   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.6813   -2.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.4947    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.7821    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    3.2448    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    3.7873    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9591    2.3927    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.2007   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    2.1248    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.9750    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -3.9530   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.1758   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -2.2072    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.4459    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.5089    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.0695   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.4232   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.1324    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    0.4058    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.0340   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.3303    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26  5  1  0
 13 11  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 27 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇FN₄O₃

Average Molecular Weight

368.368

Monoisotopic Molecular Weight

368.128468586

IUPAC Name

1-(5-cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

Traditional Name

1-(5-cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

CAS Registry Number

Not Available

SMILES

CCC(=O)C1=C(O)C(C2CC2NC(=O)NC2=NC=C(C=C2)C#N)=C(F)C=C1

InChI Identifier

InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)

InChI Key

NKPHEWJJTGPRSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Benzoyl
3-halophenol
3-fluorophenol
Aryl alkyl ketone
3-pyridinecarbonitrile
1-hydroxy-4-unsubstituted benzenoid
Fluorobenzene
Halobenzene
Phenol
Aryl fluoride
Aryl halide
Pyridine
Benzenoid
Monocyclic benzene moiety
Imidolactam
Vinylogous acid
Heteroaromatic compound
Carbonic acid derivative
Urea
Nitrile
Carbonitrile
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	1.95	ALOGPS
logP	3.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	0.072	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.38 m³·mol⁻¹	ChemAxon
Polarizability	36.99 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]+	186.499	30932474
DeepCCS	[M-H]-	184.141	30932474
DeepCCS	[M-2H]-	218.324	30932474
DeepCCS	[M+Na]+	193.468	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea	CCC(=O)C1=C(O)C(C2CC2NC(=O)NC2=NC=C(C=C2)C#N)=C(F)C=C1	4148.3	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea	CCC(=O)C1=C(O)C(C2CC2NC(=O)NC2=NC=C(C=C2)C#N)=C(F)C=C1	3026.5	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea	CCC(=O)C1=C(O)C(C2CC2NC(=O)NC2=NC=C(C=C2)C#N)=C(F)C=C1	3426.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	3131.9	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	2952.2	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	4523.4	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	3030.5	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	2891.0	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)=C1O[Si](C)(C)C	4209.1	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O	2989.5	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O	2974.5	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O	4284.2	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2998.5	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2996.5	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	3928.1	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3513.2	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3381.2	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)NC2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4509.9	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3386.8	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3300.8	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #2	CCC(=O)C1=CC=C(F)C(C2CC2NC(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4235.4	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3381.9	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3403.2	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,2TBDMS,isomer #3	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	4264.0	Standard polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3564.5	Semi standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3562.3	Standard non polar	33892256
1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea,3TBDMS,isomer #1	CCC(=O)C1=CC=C(F)C(C2CC2N(C(=O)N(C2=CC=C(C#N)C=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4068.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvj-1922000000-0cf186860ec8ed99a7bf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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

417266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475289

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 1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea (HMDB0254768)

MOL for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

3D MOL for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

3D SDF for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

3D-SDF for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

PDB for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

3D PDB for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

SMILES for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

INCHI for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

Structure for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

3D Structure for HMDB0254768 (1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra