About [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (PubChem CID 87749054) has the molecular formula C22H18ClFN4O4S
and a molecular weight of 488.93 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.
Molecular Properties
| Compound Name | [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid |
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| PubChem CID | 87749054 |
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| Molecular Formula | C22H18ClFN4O4S |
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| Molecular Weight | 488.93 g/mol |
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| Exact Mass | 488.07 |
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| IUPAC Name | [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid |
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| SMILES | CN1C(=O)C(c2cccc(CS(=O)(=O)O)c2)(c2cccc(-c3cc(Cl)cnc3F)c2)N=C1N |
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| InChI | InChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,15-6-2-4-13(8-15)12-33(30,31)32)16-7-3-5-14(9-16)18-10-17(23)11-26-19(18)24/h2-11H,12H2,1H3,(H2,25,27)(H,30,31,32) |
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| InChIKey | KXCISHDPJLWCCF-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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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 | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.93 |
| LogP ≤ 5 | 2.96 |
| 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-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (CID 87749054) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.
What is the SMILES notation for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is CN1C(=O)C(c2cccc(CS(=O)(=O)O)c2)(c2cccc(-c3cc(Cl)cnc3F)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The InChIKey is KXCISHDPJLWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,15-6-2-4-13(8-15)12-33(30,31)32)16-7-3-5-14(9-16)18-10-17(23)11-26-19(18)24/h2-11H,12H2,1H3,(H2,25,27)(H,30,31,32).
What are the key properties of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid has a molecular weight of 488.93 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is sourced from PubChem (CID 87749054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).