methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate

C22H16F3N7O4 — CID 88556363

IUPACmethyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C22H16F3N7O4/c1-11-15(10-26)20(28-13-5-3-4-12(8-13)21(33)36-2)29-19(27)18(11)31-30-17-7-6-14(32(34)35)9-16(17)22(23,24)25/h3-9H,1-2H3,(H3,27,28,29)/b31-30+
InChIKeyODCREZDETPGFQS-NVQSTNCTSA-N
MW499.41 g/mol
LogP5.72
Rot. Bonds6

About methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate

methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate (PubChem CID 88556363) has the molecular formula C22H16F3N7O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
PubChem CID88556363
Molecular FormulaC22H16F3N7O4
Molecular Weight499.41 g/mol
Exact Mass499.12
IUPAC Namemethyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C22H16F3N7O4/c1-11-15(10-26)20(28-13-5-3-4-12(8-13)21(33)36-2)29-19(27)18(11)31-30-17-7-6-14(32(34)35)9-16(17)22(23,24)25/h3-9H,1-2H3,(H3,27,28,29)/b31-30+
InChIKeyODCREZDETPGFQS-NVQSTNCTSA-N
XLogP5.72
TPSA168.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[[6-amino-5-cyano-4-methyl-3-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
CID 88556360
6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 88556401
2-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-4-methyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 88556395
2-anilino-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-methylpyridine-3-carbonitrile
CID 143081507
2-[[4-amino-5-hydroxy-2-(trifluoromethyl)phenyl]diazenyl]-3-methyl-5-nitrobenzonitrile
CID 162602799
2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2781062
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(4-amino-6-cyano-1,3,5-triazin-2-yl)amino]benzoate
CID 118481445
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid
CID 134492557
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate (CID 88556363) is methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1.
What is the InChIKey of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The InChIKey is ODCREZDETPGFQS-NVQSTNCTSA-N. The full InChI is InChI=1S/C22H16F3N7O4/c1-11-15(10-26)20(28-13-5-3-4-12(8-13)21(33)36-2)29-19(27)18(11)31-30-17-7-6-14(32(34)35)9-16(17)22(23,24)25/h3-9H,1-2H3,(H3,27,28,29)/b31-30+.
What are the key properties of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate has a molecular weight of 499.41 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 88556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).