4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid

C15H11F2N3O3 — CID 176600314

IUPAC4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid
SMILES[C-]#[N+]Cc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)O)cn1
InChIInChI=1S/C15H11F2N3O3/c1-18-5-8-3-9(11(6-19-8)15(21)22)10-4-12(14(16)17)20-7-13(10)23-2/h3-4,6-7,14H,5H2,2H3,(H,21,22)
InChIKeyVOJBZCPQWHPZDO-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.21
Rot. Bonds5

About 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid (PubChem CID 176600314) has the molecular formula C15H11F2N3O3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid
PubChem CID176600314
Molecular FormulaC15H11F2N3O3
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid
SMILES[C-]#[N+]Cc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)O)cn1
InChIInChI=1S/C15H11F2N3O3/c1-18-5-8-3-9(11(6-19-8)15(21)22)10-4-12(14(16)17)20-7-13(10)23-2/h3-4,6-7,14H,5H2,2H3,(H,21,22)
InChIKeyVOJBZCPQWHPZDO-UHFFFAOYSA-N
XLogP3.21
TPSA76.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate
CID 176600419
2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
CID 175599882
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid
CID 171490625
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide
CID 176600393
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxylic acid
CID 163391109
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide
CID 177342540
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide
CID 176600294
methyl 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carboxylate
CID 171490626
4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
CID 177238209
2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
CID 177237992
2-chloro-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-5-(methoxymethyl)pyridine
CID 177235481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid (CID 176600314) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid is [C-]#[N+]Cc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)O)cn1.
What is the InChIKey of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid?
The InChIKey is VOJBZCPQWHPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3/c1-18-5-8-3-9(11(6-19-8)15(21)22)10-4-12(14(16)17)20-7-13(10)23-2/h3-4,6-7,14H,5H2,2H3,(H,21,22).
What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid?
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 176600314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).