4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

C28H23F3N6 — CID 21024627

IUPAC4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C28H23F3N6/c1-17-8-6-10-20(14-17)33-26-22(16-32)19(3)25(27(35-26)34-21-11-7-9-18(2)15-21)37-36-24-13-5-4-12-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyFQLRQJWDACFCMS-BSRQYYOTSA-N
MW500.53 g/mol
LogP8.80
Rot. Bonds6

About 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 21024627) has the molecular formula C28H23F3N6 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID21024627
Molecular FormulaC28H23F3N6
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C28H23F3N6/c1-17-8-6-10-20(14-17)33-26-22(16-32)19(3)25(27(35-26)34-21-11-7-9-18(2)15-21)37-36-24-13-5-4-12-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyFQLRQJWDACFCMS-BSRQYYOTSA-N
XLogP8.80
TPSA85.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 21024627) is 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)c1.
What is the InChIKey of 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is FQLRQJWDACFCMS-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H23F3N6/c1-17-8-6-10-20(14-17)33-26-22(16-32)19(3)25(27(35-26)34-21-11-7-9-18(2)15-21)37-36-24-13-5-4-12-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)/b37-36+.
What are the key properties of 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 8.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 21024627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).