6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

C20H14F3N7O2 — CID 88556414

IUPAC6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N7O2/c1-11-14(10-24)19(26-12-5-3-2-4-6-12)27-18(25)17(11)29-28-16-8-7-13(30(31)32)9-15(16)20(21,22)23/h2-9H,1H3,(H3,25,26,27)/b29-28+
InChIKeySKNYVAUZJCWJEL-ZQHSETAFSA-N
MW441.37 g/mol
LogP5.93
Rot. Bonds5

About 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 88556414) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID88556414
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N7O2/c1-11-14(10-24)19(26-12-5-3-2-4-6-12)27-18(25)17(11)29-28-16-8-7-13(30(31)32)9-15(16)20(21,22)23/h2-9H,1H3,(H3,25,26,27)/b29-28+
InChIKeySKNYVAUZJCWJEL-ZQHSETAFSA-N
XLogP5.93
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 88556414) is 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is SKNYVAUZJCWJEL-ZQHSETAFSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c1-11-14(10-24)19(26-12-5-3-2-4-6-12)27-18(25)17(11)29-28-16-8-7-13(30(31)32)9-15(16)20(21,22)23/h2-9H,1H3,(H3,25,26,27)/b29-28+.
What are the key properties of 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile has a molecular weight of 441.37 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 88556414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).