About [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate
[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate (PubChem CID 87681559) has the molecular formula C26H23FN4O5S
and a molecular weight of 522.56 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate |
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| PubChem CID | 87681559 |
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| Molecular Formula | C26H23FN4O5S |
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| Molecular Weight | 522.56 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate |
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| SMILES | COCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1 |
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| InChI | InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,20-7-9-22(10-8-20)36-37(33,34)13-12-35-2)21-5-3-4-17(15-21)18-6-11-23(27)19(14-18)16-28/h3-11,14-15H,12-13H2,1-2H3,(H2,29,30) |
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| InChIKey | NCOQSYAYDGGIJW-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 135.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 522.56 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate (CID 87681559) is [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate is COCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccc(F)c(C#N)c4)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The InChIKey is NCOQSYAYDGGIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-31-24(32)26(30-25(31)29,20-7-9-22(10-8-20)36-37(33,34)13-12-35-2)21-5-3-4-17(15-21)18-6-11-23(27)19(14-18)16-28/h3-11,14-15H,12-13H2,1-2H3,(H2,29,30).
What are the key properties of [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
[4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate has a molecular weight of 522.56 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(3-cyano-4-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate is sourced from PubChem (CID 87681559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).