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

C20H14F3N7O2 — CID 88556415

IUPAC2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(N)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N7O2/c1-11-14(10-24)18(25)27-19(26-12-5-3-2-4-6-12)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+
InChIKeyNEJZWBKJDIETQC-ZQHSETAFSA-N
MW441.37 g/mol
LogP5.93
Rot. Bonds5

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

2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 88556415) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID88556415
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(N)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H14F3N7O2/c1-11-14(10-24)18(25)27-19(26-12-5-3-2-4-6-12)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+
InChIKeyNEJZWBKJDIETQC-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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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-[2,4-Dinitro-6-(trifluoromethyl)anilino]-6-methylpyridine-3,5-dicarbonitrile
CID 14882480
2-(3,4-Difluoroanilino)-6-nitroquinoline-3-carbonitrile
CID 17897511
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
6-Anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
CID 21014599
6-Anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]azo]-2-(phenethylamino)nicotinonitrile
CID 21014602
4-Methyl-2,6-bis(3-methylanilino)-5-[[2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
CID 21024627
4-Methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
CID 21024628

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 88556415) is 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1c(C#N)c(N)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is NEJZWBKJDIETQC-ZQHSETAFSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c1-11-14(10-24)18(25)27-19(26-12-5-3-2-4-6-12)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 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
2-amino-6-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 2-amino-6-anilino-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 88556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).