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

C28H22F3N7O2 — CID 21014592

IUPAC2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(NCCc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(34-20-10-6-3-7-11-20)35-27(33-15-14-19-8-4-2-5-9-19)25(18)37-36-24-13-12-21(38(39)40)16-23(24)28(29,30)31/h2-13,16H,14-15H2,1H3,(H2,33,34,35)/b37-36+
InChIKeyXKNNFZMPLBEPSR-BSRQYYOTSA-N
MW545.53 g/mol
LogP8.00
Rot. Bonds9

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

2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 21014592) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
PubChem CID21014592
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(NCCc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(34-20-10-6-3-7-11-20)35-27(33-15-14-19-8-4-2-5-9-19)25(18)37-36-24-13-12-21(38(39)40)16-23(24)28(29,30)31/h2-13,16H,14-15H2,1H3,(H2,33,34,35)/b37-36+
InChIKeyXKNNFZMPLBEPSR-BSRQYYOTSA-N
XLogP8.00
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 58.00
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 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 21014592) is 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is Cc1c(C#N)c(Nc2ccccc2)nc(NCCc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The InChIKey is XKNNFZMPLBEPSR-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(34-20-10-6-3-7-11-20)35-27(33-15-14-19-8-4-2-5-9-19)25(18)37-36-24-13-12-21(38(39)40)16-23(24)28(29,30)31/h2-13,16H,14-15H2,1H3,(H2,33,34,35)/b37-36+.
What are the key properties of 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 545.53 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 21014592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).