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

C28H23F3N6 — CID 11605744

IUPAC4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)cc1
InChIInChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyFOICTPKVVFHDJU-BSRQYYOTSA-N
MW500.53 g/mol
LogP8.80
Rot. Bonds6

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

4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 11605744) has the molecular formula C28H23F3N6 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID11605744
Molecular FormulaC28H23F3N6
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)cc1
InChIInChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyFOICTPKVVFHDJU-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'}

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Related Compounds

4-[[6-[4-[(E)-2-cyanovinyl]-2-fluoro-6-methyl-anilino]-3-fluoro-2-pyridyl]amino]benzonitrile
CID 127032186
4-[[3-Fluoro-6-(2,4,6-trimethylanilino)-2-pyridyl]amino]benzonitrile
CID 75203845
4-[[6-(4-Cyanoanilino)-5-fluoro-2-pyridyl]amino]-3,5-dimethyl-benzonitrile
CID 75203846
(E)-3-[4-[[5-fluoro-6-(4-fluoroanilino)-2-pyridyl]amino]-3,5-dimethyl-phenyl]prop-2-enenitrile
CID 75203848
4-[[5-Fluoro-6-(4-fluoroanilino)-2-pyridyl]amino]-3,5-dimethyl-benzonitrile
CID 75203850
4-[[6-(2,4,6-Trimethylanilino)-2-pyridyl]amino]benzonitrile
CID 90134115
4-[[6-(4-Cyanoanilino)-5-fluoro-2-pyridyl]amino]-3-fluoro-5-methyl-benzonitrile
CID 90134130
6-Amino-2-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]nicotinonitrile
CID 88556414
2-Amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]nicotinonitrile
CID 88556415
4-[[6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]-3-fluoro-2-pyridyl]amino]benzonitrile
CID 75203847
4-[[6-[4-[(E)-2-cyanoethenyl]anilino]-3-fluoro-2-pyridinyl]amino]benzonitrile
CID 75203975
4-[[6-(4-Cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 11605744) is 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(/N=N/c3ccccc3C(F)(F)F)c(C)c2C#N)cc1.
What is the InChIKey of 4-methyl-2,6-bis(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is FOICTPKVVFHDJU-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(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(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
4-methyl-2,6-bis(4-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(4-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 11605744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).