About (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate
(3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate (PubChem CID 158332945) has the molecular formula C26H24BBrF2N4O6
and a molecular weight of 617.21 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate.
Molecular Properties
| Compound Name | (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate |
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| PubChem CID | 158332945 |
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| Molecular Formula | C26H24BBrF2N4O6 |
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| Molecular Weight | 617.21 g/mol |
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| Exact Mass | 616.09 |
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| IUPAC Name | (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate |
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| SMILES | COC(=O)c1ccc(-c2ccncc2F)c(N)c1.COC(=O)c1ccc(Br)c(N)c1.OB(O)c1ccncc1F |
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| InChI | InChI=1S/C13H11FN2O2.C8H8BrNO2.C5H5BFNO2/c1-18-13(17)8-2-3-10(12(15)6-8)9-4-5-16-7-11(9)14;1-12-8(11)5-2-3-6(9)7(10)4-5;7-5-3-8-2-1-4(5)6(9)10/h2-7H,15H2,1H3;2-4H,10H2,1H3;1-3,9-10H |
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| InChIKey | GQFPXAVUJGGOJK-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 170.88 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 617.21 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate?
The IUPAC name of (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate (CID 158332945) is (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate.
What is the SMILES notation for (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate?
The canonical SMILES for (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate is COC(=O)c1ccc(-c2ccncc2F)c(N)c1.COC(=O)c1ccc(Br)c(N)c1.OB(O)c1ccncc1F.
What is the InChIKey of (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate?
The InChIKey is GQFPXAVUJGGOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2.C8H8BrNO2.C5H5BFNO2/c1-18-13(17)8-2-3-10(12(15)6-8)9-4-5-16-7-11(9)14;1-12-8(11)5-2-3-6(9)7(10)4-5;7-5-3-8-2-1-4(5)6(9)10/h2-7H,15H2,1H3;2-4H,10H2,1H3;1-3,9-10H.
What are the key properties of (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate?
(3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate has a molecular weight of 617.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)boronic acid;methyl 3-amino-4-bromobenzoate;methyl 3-amino-4-(3-fluoro-4-pyridinyl)benzoate is sourced from PubChem (CID 158332945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).