About 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87747867) has the molecular formula C26H23FN4O4S
and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid |
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| PubChem CID | 87747867 |
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| Molecular Formula | C26H23FN4O4S |
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| Molecular Weight | 506.56 g/mol |
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| Exact Mass | 506.14 |
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| IUPAC Name | 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid |
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| SMILES | CN1C(=O)C(c2ccc(CCCS(=O)(=O)O)cc2)(c2cccc(-c3cc(C#N)ccc3F)c2)N=C1N |
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| InChI | InChI=1S/C26H23FN4O4S/c1-31-24(32)26(30-25(31)29,20-10-7-17(8-11-20)4-3-13-36(33,34)35)21-6-2-5-19(15-21)22-14-18(16-28)9-12-23(22)27/h2,5-12,14-15H,3-4,13H2,1H3,(H2,29,30)(H,33,34,35) |
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| InChIKey | NJQROGLVQYRKNO-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 136.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.56 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87747867) is 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CN1C(=O)C(c2ccc(CCCS(=O)(=O)O)cc2)(c2cccc(-c3cc(C#N)ccc3F)c2)N=C1N.
What is the InChIKey of 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is NJQROGLVQYRKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-31-24(32)26(30-25(31)29,20-10-7-17(8-11-20)4-3-13-36(33,34)35)21-6-2-5-19(15-21)22-14-18(16-28)9-12-23(22)27/h2,5-12,14-15H,3-4,13H2,1H3,(H2,29,30)(H,33,34,35).
What are the key properties of 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 506.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87747867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).