Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 10:05:21 UTC |
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Update Date | 2021-09-26 23:04:41 UTC |
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HMDB ID | HMDB0252238 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fevipiprant |
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Description | Fevipiprant, also known as NVP-qaw039, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on Fevipiprant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fevipiprant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fevipiprant 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. |
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Structure | CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1C(F)(F)F)S(C)(=O)=O InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) |
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Synonyms | Value | Source |
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1-(4-Methanesulfonylbenzyl)-2-methyl-1H-pyrrolo(2,3-b)pyridin-3-yl)acetic acid | MeSH | NVP-QAW039 | MeSH | QAW039 | ChEMBL |
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Chemical Formula | C19H17F3N2O4S |
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Average Molecular Weight | 426.41 |
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Monoisotopic Molecular Weight | 426.086112698 |
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IUPAC Name | 2-(1-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid |
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Traditional Name | (1-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}-2-methylpyrrolo[2,3-b]pyridin-3-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1C(F)(F)F)S(C)(=O)=O |
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InChI Identifier | InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) |
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InChI Key | GFPPXZDRVCSVNR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Trifluoromethylbenzenes |
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Direct Parent | Trifluoromethylbenzenes |
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Alternative Parents | |
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Substituents | - Trifluoromethylbenzene
- Pyrrolopyridine
- Benzenesulfonyl group
- Pyridine
- Substituted pyrrole
- Pyrrole
- Heteroaromatic compound
- Sulfone
- Sulfonyl
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alkyl fluoride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Fevipiprant GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f79-0389600000-e3404cbea4bdf5b56274 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fevipiprant GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fevipiprant GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fevipiprant GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 10V, Positive-QTOF | splash10-056r-0002900000-06022913fd27066bffe1 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 20V, Positive-QTOF | splash10-001i-0009300000-ca24c2b344c76d897e8a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 40V, Positive-QTOF | splash10-0udi-0119000000-76a43b2542ddc1605d47 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 10V, Negative-QTOF | splash10-004i-1004900000-4551b6b1ccb4ced1fd62 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 20V, Negative-QTOF | splash10-004i-7109700000-7e77122f2f5c8eafc97a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 40V, Negative-QTOF | splash10-004i-9201000000-76f2462fbd7a23a2000e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 10V, Positive-QTOF | splash10-0059-0004900000-0722fde1ba916dbb3220 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 20V, Positive-QTOF | splash10-0f89-0109000000-aea16160a9d90f2f99e5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 40V, Positive-QTOF | splash10-0a4i-0943000000-05833fb03ee630cf0497 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 10V, Negative-QTOF | splash10-001i-0009000000-92ca1fcb92b9c5c506af | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 20V, Negative-QTOF | splash10-01si-1109000000-eab4401c249366e42e46 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fevipiprant 40V, Negative-QTOF | splash10-00b9-5912000000-11cd00d4bf862d3c3340 | 2021-10-12 | Wishart Lab | View Spectrum |
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