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

C28H22F3N7O2 — CID 21014602

IUPAC6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(33-15-14-19-8-4-2-5-9-19)35-27(34-20-10-6-3-7-11-20)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+
InChIKeyGMMNQHAAHZBAIZ-BSRQYYOTSA-N
MW545.53 g/mol
LogP8.00
Rot. Bonds9

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

6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 21014602) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile
PubChem CID21014602
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(33-15-14-19-8-4-2-5-9-19)35-27(34-20-10-6-3-7-11-20)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+
InChIKeyGMMNQHAAHZBAIZ-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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Related Compounds

3-Pyridinecarbonitrile, 4-methyl-2,6-bis[(4-methylphenyl)amino]-5-[2-[2-(trifluoromethyl)phenyl]diazenyl]-
CID 11605744
5-(2-(2-Cyano-4-nitrophenyl)diazenyl)-6-((2-(2-hydroxyethoxy)ethyl)amino)-4-methyl-2-(phenylamino)-3-pyridinecarbonitrile
CID 60022116
3-Pyridinecarbonitrile, 5-[2-(2-cyano-4-nitrophenyl)diazenyl]-2-[[2-(2-hydroxyethoxy)ethyl]amino]-4-methyl-6-(phenylamino)-
CID 60022117
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
2-[2-(2-Fluoro-phenyl)-ethylamino]-4,6-dimethyl-5-nitro-nicotinonitrile
CID 3103362
6-Amino-5-(2-(2-cyano-4-nitrophenyl)diazenyl)-2-((3-(4-hydroxybutoxy)propyl)amino)-4-methyl-3-pyridinecarbonitrile
CID 173601
4,6-Dimethyl-5-nitro-2-phenethylamino-nicotinonitrile
CID 3622650
2-Amino-5-(2-(2-cyano-4-nitrophenyl)diazenyl)-6-((3-(4-hydroxybutoxy)propyl)amino)-4-methyl-3-pyridinecarbonitrile
CID 173602
2-{[2-(4-Fluorophenyl)ethyl]amino}-4,6-dimethyl-5-nitropyridine-3-carbonitrile
CID 3103360
2-Anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]azo]-6-(phenethylamino)nicotinonitrile
CID 21014592
2-Anilino-6-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
CID 21014594

Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The IUPAC name of 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile (CID 21014602) is 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile is Cc1c(C#N)c(NCCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile?
The InChIKey is GMMNQHAAHZBAIZ-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-18-22(17-32)26(33-15-14-19-8-4-2-5-9-19)35-27(34-20-10-6-3-7-11-20)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 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile?
6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(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 6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 21014602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).