About 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (PubChem CID 59333309) has the molecular formula C22H22ClF3N6O2
and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.
Molecular Properties
| Compound Name | 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine |
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| PubChem CID | 59333309 |
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| Molecular Formula | C22H22ClF3N6O2 |
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| Molecular Weight | 494.91 g/mol |
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| Exact Mass | 494.14 |
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| IUPAC Name | 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine |
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| SMILES | FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12 |
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| InChI | InChI=1S/C22H22ClF3N6O2/c23-14-11-29-31-19(14)17-12-28-21-20(27-7-3-9-34-18-4-1-2-8-33-18)30-15-10-13(22(24,25)26)5-6-16(15)32(17)21/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31) |
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| InChIKey | VQYFWXQTFMAAEC-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 89.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.91 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The IUPAC name of 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (CID 59333309) is 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.
What is the InChIKey of 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The InChIKey is VQYFWXQTFMAAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c23-14-11-29-31-19(14)17-12-28-21-20(27-7-3-9-34-18-4-1-2-8-33-18)30-15-10-13(22(24,25)26)5-6-16(15)32(17)21/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31).
What are the key properties of 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine has a molecular weight of 494.91 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).