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 12:36:22 UTC |
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Update Date | 2021-09-26 23:07:11 UTC |
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HMDB ID | HMDB0253755 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone |
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Description | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8h)-yl]ethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone 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)N(CCN2C(NC3=CC=C(F)C=C3)=C(N=C12)C1=CC=C(F)C=C1)C(=O)CN InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 |
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Synonyms | Value | Source |
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2-Amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-5,6-dihydro-8,8-dimethylimidazo(1,2-a)pyrazin-7(8H)-yl)ethanone | MeSH |
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Chemical Formula | C22H23F2N5O |
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Average Molecular Weight | 411.457 |
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Monoisotopic Molecular Weight | 411.187066707 |
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IUPAC Name | 2-amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]ethan-1-one |
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Traditional Name | 2-amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-8,8-dimethyl-5H,6H-imidazo[1,2-a]pyrazin-7-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)N(CCN2C(NC3=CC=C(F)C=C3)=C(N=C12)C1=CC=C(F)C=C1)C(=O)CN |
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InChI Identifier | InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 |
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InChI Key | BUPRVECGWBHCQV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- 4-phenylimidazole
- 5-phenylimidazole
- Aniline or substituted anilines
- Halobenzene
- Fluorobenzene
- Aminoimidazole
- Aryl fluoride
- Aryl halide
- N-substituted imidazole
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Imidazole
- Tertiary carboxylic acid amide
- Azole
- Tertiary amine
- Carboxamide group
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Organic nitrogen compound
- Primary aliphatic amine
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Amine
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 236.214 | 30932474 | DeepCCS | [M+Na]+ | 211.675 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C | 3295.7 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C | 3252.7 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C | 4346.2 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN | 3156.6 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN | 3007.9 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN | 4312.0 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C | 3194.1 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C | 3130.2 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C | 3945.7 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 3351.5 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 3370.5 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 4218.6 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 3305.9 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 3254.7 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C)[Si](C)(C)C | 3808.6 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 3488.6 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 3433.9 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 4407.6 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN | 3335.0 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN | 3201.0 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,1TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN | 4353.1 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 3559.8 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 3485.6 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN[Si](C)(C)C(C)(C)C | 4087.9 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3737.9 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3682.6 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,2TBDMS,isomer #2 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(NC3=CC=C(F)C=C3)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4304.5 | Standard polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3841.7 | Semi standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3762.5 | Standard non polar | 33892256 | 2-Amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-5,6-dihydro-8,8-dimethylimidazo[1,2-a]pyrazin-7(8H)-yl]ethanone,3TBDMS,isomer #1 | CC1(C)C2=NC(C3=CC=C(F)C=C3)=C(N(C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)N2CCN1C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3974.4 | Standard polar | 33892256 |
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