About acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate
acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate (PubChem CID 87682085) has the molecular formula C26H27FN4O7S
and a molecular weight of 558.59 g/mol. Its IUPAC name is acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate.
Molecular Properties
| Compound Name | acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate |
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| PubChem CID | 87682085 |
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| Molecular Formula | C26H27FN4O7S |
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| Molecular Weight | 558.59 g/mol |
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| Exact Mass | 558.16 |
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| IUPAC Name | acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate |
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| SMILES | CC(=O)O.COCCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)c1 |
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| InChI | InChI=1S/C24H23FN4O5S.C2H4O2/c1-29-22(30)24(28-23(29)26,17-7-3-6-16(14-17)20-10-5-11-27-21(20)25)18-8-4-9-19(15-18)34-35(31,32)13-12-33-2;1-2(3)4/h3-11,14-15H,12-13H2,1-2H3,(H2,26,28);1H3,(H,3,4) |
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| InChIKey | NHCUKHSQZZAIEM-UHFFFAOYSA-N |
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| XLogP | 2.36 |
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| TPSA | 161.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.59 |
| LogP ≤ 5 | 2.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The IUPAC name of acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate (CID 87682085) is acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate.
What is the SMILES notation for acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The canonical SMILES for acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate is CC(=O)O.COCCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
The InChIKey is NHCUKHSQZZAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S.C2H4O2/c1-29-22(30)24(28-23(29)26,17-7-3-6-16(14-17)20-10-5-11-27-21(20)25)18-8-4-9-19(15-18)34-35(31,32)13-12-33-2;1-2(3)4/h3-11,14-15H,12-13H2,1-2H3,(H2,26,28);1H3,(H,3,4).
What are the key properties of acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate?
acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate has a molecular weight of 558.59 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate is sourced from PubChem (CID 87682085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).