About 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87749665) has the molecular formula C24H22ClFN4O4S
and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid |
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| PubChem CID | 87749665 |
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| Molecular Formula | C24H22ClFN4O4S |
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| Molecular Weight | 516.98 g/mol |
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| Exact Mass | 516.10 |
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| IUPAC Name | 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid |
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| SMILES | CN1C(=O)C(c2cccc(CCCS(=O)(=O)O)c2)(c2cccc(-c3cc(Cl)cnc3F)c2)N=C1N |
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| InChI | InChI=1S/C24H22ClFN4O4S/c1-30-22(31)24(29-23(30)27,17-8-2-5-15(11-17)6-4-10-35(32,33)34)18-9-3-7-16(12-18)20-13-19(25)14-28-21(20)26/h2-3,5,7-9,11-14H,4,6,10H2,1H3,(H2,27,29)(H,32,33,34) |
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| InChIKey | YBLFVSODAUCLFO-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 125.95 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.98 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87749665) is 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CN1C(=O)C(c2cccc(CCCS(=O)(=O)O)c2)(c2cccc(-c3cc(Cl)cnc3F)c2)N=C1N.
What is the InChIKey of 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is YBLFVSODAUCLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-30-22(31)24(29-23(30)27,17-8-2-5-15(11-17)6-4-10-35(32,33)34)18-9-3-7-16(12-18)20-13-19(25)14-28-21(20)26/h2-3,5,7-9,11-14H,4,6,10H2,1H3,(H2,27,29)(H,32,33,34).
What are the key properties of 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 516.98 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87749665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).