4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C16H15ClFN3O2 — CID 129023987

IUPAC4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(Cl)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H15ClFN3O2/c1-8(2)14(19)13-11(17)7-12(16(22)23)21-15(13)20-10-5-3-9(18)4-6-10/h3-8,19H,1-2H3,(H,20,21)(H,22,23)/b19-14+
InChIKeyNGRYDPZGZMQPCR-XMHGGMMESA-N
MW335.77 g/mol
LogP4.34
Rot. Bonds5

About 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129023987) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129023987
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(Cl)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H15ClFN3O2/c1-8(2)14(19)13-11(17)7-12(16(22)23)21-15(13)20-10-5-3-9(18)4-6-10/h3-8,19H,1-2H3,(H,20,21)(H,22,23)/b19-14+
InChIKeyNGRYDPZGZMQPCR-XMHGGMMESA-N
XLogP4.34
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129023987) is 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(Cl)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is NGRYDPZGZMQPCR-XMHGGMMESA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-8(2)14(19)13-11(17)7-12(16(22)23)21-15(13)20-10-5-3-9(18)4-6-10/h3-8,19H,1-2H3,(H,20,21)(H,22,23)/b19-14+.
What are the key properties of 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 335.77 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).