About (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
(E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 67396639) has the molecular formula C19H16FN3O7S
and a molecular weight of 449.42 g/mol. Its IUPAC name is (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
Molecular Properties
| Compound Name | (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid |
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| PubChem CID | 67396639 |
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| Molecular Formula | C19H16FN3O7S |
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| Molecular Weight | 449.42 g/mol |
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| Exact Mass | 449.07 |
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| IUPAC Name | (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid |
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| SMILES | CNC(OC(=O)/C=C/C(=O)O)c1cc(-c2cccnc2F)n(S(=O)(=O)c2ccco2)c1 |
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| InChI | InChI=1S/C19H16FN3O7S/c1-21-19(30-16(26)7-6-15(24)25)12-10-14(13-4-2-8-22-18(13)20)23(11-12)31(27,28)17-5-3-9-29-17/h2-11,19,21H,1H3,(H,24,25)/b7-6+ |
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| InChIKey | YZCCAQJZJAQZIQ-VOTSOKGWSA-N |
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| XLogP | 1.92 |
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| TPSA | 140.73 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 | 31 |
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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 | 449.42 |
| LogP ≤ 5 | 1.92 |
| 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': '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-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 67396639) is (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(-c2cccnc2F)n(S(=O)(=O)c2ccco2)c1.
What is the InChIKey of (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is YZCCAQJZJAQZIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16FN3O7S/c1-21-19(30-16(26)7-6-15(24)25)12-10-14(13-4-2-8-22-18(13)20)23(11-12)31(27,28)17-5-3-9-29-17/h2-11,19,21H,1H3,(H,24,25)/b7-6+.
What are the key properties of (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 449.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67396639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).