About [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87681089) 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] methanesulfonate.
Molecular Properties
| Compound Name | [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate |
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| PubChem CID | 87681089 |
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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] methanesulfonate |
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| SMILES | CN1C(=O)C(c2cccc(OS(C)(=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)25,15-7-4-8-17(10-15)32-33(2,30)31)14-6-3-5-13(9-14)18-11-16(23)12-26-19(18)24/h3-12H,1-2H3,(H2,25,27) |
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| InChIKey | RHHKRMICAPAWSG-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 2.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 87681089) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
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] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=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] methanesulfonate?
The InChIKey is RHHKRMICAPAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,15-7-4-8-17(10-15)32-33(2,30)31)14-6-3-5-13(9-14)18-11-16(23)12-26-19(18)24/h3-12H,1-2H3,(H2,25,27).
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] methanesulfonate?
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 488.93 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] methanesulfonate is sourced from PubChem (CID 87681089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).