About [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 151009689) has the molecular formula C27H25BF3N3O4
and a molecular weight of 523.32 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid |
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| PubChem CID | 151009689 |
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| Molecular Formula | C27H25BF3N3O4 |
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| Molecular Weight | 523.32 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid |
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| SMILES | Cc1ccc(C[C@H](NC(=O)OCCc2cccc(C=C(C#N)c3ccc(C(F)(F)F)cn3)c2)B(O)O)cc1 |
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| InChI | InChI=1S/C27H25BF3N3O4/c1-18-5-7-20(8-6-18)15-25(28(36)37)34-26(35)38-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-33-24)27(29,30)31/h2-10,13-14,17,25,36-37H,11-12,15H2,1H3,(H,34,35)/t25-/m0/s1 |
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| InChIKey | LVVCIFFKNGLELB-VWLOTQADSA-N |
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| XLogP | 4.36 |
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| TPSA | 115.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.32 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 151009689) is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)OCCc2cccc(C=C(C#N)c3ccc(C(F)(F)F)cn3)c2)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is LVVCIFFKNGLELB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25BF3N3O4/c1-18-5-7-20(8-6-18)15-25(28(36)37)34-26(35)38-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-33-24)27(29,30)31/h2-10,13-14,17,25,36-37H,11-12,15H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 523.32 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 151009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).