About [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate (PubChem CID 69082181) has the molecular formula C25H24FN5O5S
and a molecular weight of 525.56 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate.
Molecular Properties
| Compound Name | [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate |
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| PubChem CID | 69082181 |
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| Molecular Formula | C25H24FN5O5S |
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| Molecular Weight | 525.56 g/mol |
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| Exact Mass | 525.15 |
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| IUPAC Name | [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate |
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| SMILES | CN1C(=O)C(c2cccc(OS(=O)(=O)N3CCOCC3)c2)(c2cccc(-c3cccnc3F)c2)N=C1N |
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| InChI | InChI=1S/C25H24FN5O5S/c1-30-23(32)25(29-24(30)27,18-6-2-5-17(15-18)21-9-4-10-28-22(21)26)19-7-3-8-20(16-19)36-37(33,34)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H2,27,29) |
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| InChIKey | UKSHIWZVWRTARX-UHFFFAOYSA-N |
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| XLogP | 1.87 |
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| TPSA | 127.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 525.56 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate?
The IUPAC name of [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate (CID 69082181) is [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate is CN1C(=O)C(c2cccc(OS(=O)(=O)N3CCOCC3)c2)(c2cccc(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate?
The InChIKey is UKSHIWZVWRTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-30-23(32)25(29-24(30)27,18-6-2-5-17(15-18)21-9-4-10-28-22(21)26)19-7-3-8-20(16-19)36-37(33,34)31-11-13-35-14-12-31/h2-10,15-16H,11-14H2,1H3,(H2,27,29).
What are the key properties of [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate?
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate has a molecular weight of 525.56 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate is sourced from PubChem (CID 69082181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).