About 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile (PubChem CID 88556395) has the molecular formula C21H13ClF6N6
and a molecular weight of 498.82 g/mol. Its IUPAC name is 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile |
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| PubChem CID | 88556395 |
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| Molecular Formula | C21H13ClF6N6 |
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| Molecular Weight | 498.82 g/mol |
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| Exact Mass | 498.08 |
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| IUPAC Name | 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile |
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| SMILES | Cc1c(C#N)c(N)nc(Nc2cccc(C(F)(F)F)c2)c1/N=N/c1cc(C(F)(F)F)ccc1Cl |
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| InChI | InChI=1S/C21H13ClF6N6/c1-10-14(9-29)18(30)32-19(31-13-4-2-3-11(7-13)20(23,24)25)17(10)34-33-16-8-12(21(26,27)28)5-6-15(16)22/h2-8H,1H3,(H3,30,31,32)/b34-33+ |
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| InChIKey | RIVYOKKNDWENLX-JEIPZWNWSA-N |
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| XLogP | 7.69 |
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| TPSA | 99.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.82 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile (CID 88556395) is 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile is Cc1c(C#N)c(N)nc(Nc2cccc(C(F)(F)F)c2)c1/N=N/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
The InChIKey is RIVYOKKNDWENLX-JEIPZWNWSA-N. The full InChI is InChI=1S/C21H13ClF6N6/c1-10-14(9-29)18(30)32-19(31-13-4-2-3-11(7-13)20(23,24)25)17(10)34-33-16-8-12(21(26,27)28)5-6-15(16)22/h2-8H,1H3,(H3,30,31,32)/b34-33+.
What are the key properties of 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile?
2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile has a molecular weight of 498.82 g/mol, XLogP of 7.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 88556395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).