About 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid
3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 139376089) has the molecular formula C27H17FN4O4S
and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid |
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| PubChem CID | 139376089 |
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| Molecular Formula | C27H17FN4O4S |
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| Molecular Weight | 512.52 g/mol |
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| Exact Mass | 512.10 |
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| IUPAC Name | 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid |
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| SMILES | O=C(O)c1ncc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cc1F |
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| InChI | InChI=1S/C27H17FN4O4S/c28-21-13-17(14-30-22(21)26(35)36)7-6-16-8-9-19-15-32(25(34)20(19)12-16)23(18-4-2-1-3-5-18)24(33)31-27-29-10-11-37-27/h1-5,8-14,23H,15H2,(H,35,36)(H,29,31,33) |
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| InChIKey | IETUSLMCWGBPKM-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 112.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 512.52 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid (CID 139376089) is 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid is O=C(O)c1ncc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cc1F.
What is the InChIKey of 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is IETUSLMCWGBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN4O4S/c28-21-13-17(14-30-22(21)26(35)36)7-6-16-8-9-19-15-32(25(34)20(19)12-16)23(18-4-2-1-3-5-18)24(33)31-27-29-10-11-37-27/h1-5,8-14,23H,15H2,(H,35,36)(H,29,31,33).
What are the key properties of 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid?
3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 512.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 139376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).