About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile (PubChem CID 164566151) has the molecular formula C23H18Cl2FN5O
and a molecular weight of 470.34 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile |
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| PubChem CID | 164566151 |
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| Molecular Formula | C23H18Cl2FN5O |
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| Molecular Weight | 470.34 g/mol |
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| Exact Mass | 469.09 |
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| IUPAC Name | 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile |
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| SMILES | [H]/N=C(\c1ccc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N |
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| InChI | InChI=1S/C23H18Cl2FN5O/c24-17-10-30-11-18(25)16(17)12-32-22-7-15(20(28)8-19(22)26)23(29)13-2-3-21(14(6-13)9-27)31-4-1-5-31/h2-3,6-8,10-11,29H,1,4-5,12,28H2/b29-23+ |
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| InChIKey | ZAFNYACNBNARRI-BYNJWEBRSA-N |
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| XLogP | 5.19 |
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| TPSA | 99.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.34 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile?
The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile (CID 164566151) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile?
The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile is [H]/N=C(\c1ccc(N2CCC2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile?
The InChIKey is ZAFNYACNBNARRI-BYNJWEBRSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O/c24-17-10-30-11-18(25)16(17)12-32-22-7-15(20(28)8-19(22)26)23(29)13-2-3-21(14(6-13)9-27)31-4-1-5-31/h2-3,6-8,10-11,29H,1,4-5,12,28H2/b29-23+.
What are the key properties of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile?
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile has a molecular weight of 470.34 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(azetidin-1-yl)benzonitrile is sourced from PubChem (CID 164566151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).