About (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
(E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 66974661) has the molecular formula C22H20FN3O6S
and a molecular weight of 473.48 g/mol. Its IUPAC name is (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
Molecular Properties
| Compound Name | (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid |
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| PubChem CID | 66974661 |
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| Molecular Formula | C22H20FN3O6S |
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| Molecular Weight | 473.48 g/mol |
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| Exact Mass | 473.11 |
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| IUPAC Name | (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid |
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| SMILES | CNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2C)c1F |
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| InChI | InChI=1S/C22H20FN3O6S/c1-14-6-3-4-8-16(14)21-20(23)17(22(24-2)32-19(29)10-9-18(27)28)13-26(21)33(30,31)15-7-5-11-25-12-15/h3-13,22,24H,1-2H3,(H,27,28)/b10-9+ |
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| InChIKey | QJADKDAYGIGIQG-MDZDMXLPSA-N |
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| XLogP | 2.64 |
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| TPSA | 127.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 473.48 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 66974661) is (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2C)c1F.
What is the InChIKey of (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is QJADKDAYGIGIQG-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20FN3O6S/c1-14-6-3-4-8-16(14)21-20(23)17(22(24-2)32-19(29)10-9-18(27)28)13-26(21)33(30,31)15-7-5-11-25-12-15/h3-13,22,24H,1-2H3,(H,27,28)/b10-9+.
What are the key properties of (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 473.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-fluoro-5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 66974661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).