Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:07:52 UTC |
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Update Date | 2021-09-26 23:18:19 UTC |
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HMDB ID | HMDB0260271 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile |
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Description | 4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-((4-(2-(6-((2r)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1h-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-((4-(2-(6-((2R)-2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)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. |
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Structure | OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1 InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2 |
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Synonyms | Not Available |
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Chemical Formula | C31H20F4N6O2 |
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Average Molecular Weight | 584.535 |
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Monoisotopic Molecular Weight | 584.15838656 |
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IUPAC Name | 4-{[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile |
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Traditional Name | 4-[4-(2-{6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxymethyl]benzonitrile |
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CAS Registry Number | Not Available |
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SMILES | OC(CN1C=NN=N1)(C1=C(F)C=C(F)C=C1)C(F)(F)C1=NC=C(C=C1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1 |
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InChI Identifier | InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2 |
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InChI Key | UDGASIIGNCBLSI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Benzonitrile
- Phenol ether
- Alkyl aryl ether
- Halobenzene
- Fluorobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Pyridine
- Azole
- Heteroaromatic compound
- Tetrazole
- Tertiary alcohol
- Halohydrin
- Fluorohydrin
- Ether
- Azacycle
- Organoheterocyclic compound
- Carbonitrile
- Nitrile
- Alcohol
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Cyanide
- Organic oxygen compound
- Alkyl halide
- Alkyl fluoride
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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