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

C27H20F3N7O2 — CID 21014599

IUPAC6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C27H20F3N7O2/c1-17-21(15-31)25(32-16-18-8-4-2-5-9-18)34-26(33-19-10-6-3-7-11-19)24(17)36-35-23-13-12-20(37(38)39)14-22(23)27(28,29)30/h2-14H,16H2,1H3,(H2,32,33,34)/b36-35+
InChIKeyZMSGSHNRNYTGLH-ULDVOPSXSA-N
MW531.50 g/mol
LogP7.96
Rot. Bonds8

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

6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 21014599) has the molecular formula C27H20F3N7O2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID21014599
Molecular FormulaC27H20F3N7O2
Molecular Weight531.50 g/mol
Exact Mass531.16
IUPAC Name6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(NCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C27H20F3N7O2/c1-17-21(15-31)25(32-16-18-8-4-2-5-9-18)34-26(33-19-10-6-3-7-11-19)24(17)36-35-23-13-12-20(37(38)39)14-22(23)27(28,29)30/h2-14H,16H2,1H3,(H2,32,33,34)/b36-35+
InChIKeyZMSGSHNRNYTGLH-ULDVOPSXSA-N
XLogP7.96
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.96
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 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 21014599) is 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1c(C#N)c(NCc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is ZMSGSHNRNYTGLH-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c1-17-21(15-31)25(32-16-18-8-4-2-5-9-18)34-26(33-19-10-6-3-7-11-19)24(17)36-35-23-13-12-20(37(38)39)14-22(23)27(28,29)30/h2-14H,16H2,1H3,(H2,32,33,34)/b36-35+.
What are the key properties of 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile has a molecular weight of 531.50 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-(benzylamino)-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 21014599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).