5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine

C21H15F3N8O2 — CID 123581396

IUPAC5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine
SMILESN#Cc1ncc(N)cc1C(F)(F)F.[C-]#[N+]c1ncc([N+](=O)[O-])cc1C.[C-]#[N+]c1ncccc1C
InChIInChI=1S/C7H4F3N3.C7H5N3O2.C7H6N2/c8-7(9,10)5-1-4(12)3-13-6(5)2-11;1-5-3-6(10(11)12)4-9-7(5)8-2;1-6-4-3-5-9-7(6)8-2/h1,3H,12H2;3-4H,1H3;3-5H,1H3
InChIKeyWYKADQPJGOWAPE-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.34
Rot. Bonds1

About 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine

5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine (PubChem CID 123581396) has the molecular formula C21H15F3N8O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine.

Molecular Properties

Compound Name5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine
PubChem CID123581396
Molecular FormulaC21H15F3N8O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine
SMILESN#Cc1ncc(N)cc1C(F)(F)F.[C-]#[N+]c1ncc([N+](=O)[O-])cc1C.[C-]#[N+]c1ncccc1C
InChIInChI=1S/C7H4F3N3.C7H5N3O2.C7H6N2/c8-7(9,10)5-1-4(12)3-13-6(5)2-11;1-5-3-6(10(11)12)4-9-7(5)8-2;1-6-4-3-5-9-7(6)8-2/h1,3H,12H2;3-4H,1H3;3-5H,1H3
InChIKeyWYKADQPJGOWAPE-UHFFFAOYSA-N
XLogP5.34
TPSA140.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine 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

6-[3-[1-(6-Methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile
CID 122183738
2-Anilino-5-nitronicotinonitrile
CID 3376058
5-(4-Pyridyl)-3-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 72711835
5-(3-Pyridyl)-3-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 72711836
3,5-Bis[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 72711839
5-(6-Amino-3-pyridyl)-3-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-amine
CID 72711840
5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 122183739
6-[5-Amino-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 162658430
1-(5-Nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2741807
1-(5-Nitro-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2741600
6-[4-(6-Amino-3-pyridinyl)piperazin-1-yl]-2-methylpyridine-3-carbonitrile
CID 132301171
5-nitro-N-(2-pyridylmethyl)-3-(trifluoromethyl)-2-pyridinamine
CID 17839836

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine?
The IUPAC name of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine (CID 123581396) is 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine.
What is the SMILES notation for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine?
The canonical SMILES for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine is N#Cc1ncc(N)cc1C(F)(F)F.[C-]#[N+]c1ncc([N+](=O)[O-])cc1C.[C-]#[N+]c1ncccc1C.
What is the InChIKey of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine?
The InChIKey is WYKADQPJGOWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3.C7H5N3O2.C7H6N2/c8-7(9,10)5-1-4(12)3-13-6(5)2-11;1-5-3-6(10(11)12)4-9-7(5)8-2;1-6-4-3-5-9-7(6)8-2/h1,3H,12H2;3-4H,1H3;3-5H,1H3.
What are the key properties of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine?
5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine has a molecular weight of 468.40 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;2-isocyano-3-methyl-5-nitropyridine;2-isocyano-3-methylpyridine is sourced from PubChem (CID 123581396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).