About 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid
2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid (PubChem CID 87748935) has the molecular formula C26H23FN4O5S
and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid.
Molecular Properties
| Compound Name | 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid |
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| PubChem CID | 87748935 |
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| Molecular Formula | C26H23FN4O5S |
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| Molecular Weight | 522.56 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid |
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| SMILES | CN1C(=O)C(c2ccc(COCCS(=O)(=O)O)cc2)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N |
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| InChI | InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,21-8-5-17(6-9-21)16-36-11-12-37(33,34)35)22-4-2-3-18(14-22)19-7-10-23(27)20(13-19)15-28/h2-10,13-14H,11-12,16H2,1H3,(H2,29,30)(H,33,34,35) |
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| InChIKey | TXTLYKKHNMOCPQ-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 146.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.56 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid (CID 87748935) is 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid is CN1C(=O)C(c2ccc(COCCS(=O)(=O)O)cc2)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.
What is the InChIKey of 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid?
The InChIKey is TXTLYKKHNMOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,21-8-5-17(6-9-21)16-36-11-12-37(33,34)35)22-4-2-3-18(14-22)19-7-10-23(27)20(13-19)15-28/h2-10,13-14H,11-12,16H2,1H3,(H2,29,30)(H,33,34,35).
What are the key properties of 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid?
2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid has a molecular weight of 522.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 87748935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).