2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid

C17H11ClFN3O2S — CID 86625807

IUPAC2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid
SMILESCSc1nccc(-c2cc(C(=O)O)c(Cl)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H11ClFN3O2S/c1-25-17-20-7-6-13(21-17)11-8-12(16(23)24)15(18)22-14(11)9-2-4-10(19)5-3-9/h2-8H,1H3,(H,23,24)
InChIKeyQZUAWVMPFLKWCV-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.42
Rot. Bonds4

About 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid

2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid (PubChem CID 86625807) has the molecular formula C17H11ClFN3O2S and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid
PubChem CID86625807
Molecular FormulaC17H11ClFN3O2S
Molecular Weight375.81 g/mol
Exact Mass375.02
IUPAC Name2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid
SMILESCSc1nccc(-c2cc(C(=O)O)c(Cl)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H11ClFN3O2S/c1-25-17-20-7-6-13(21-17)11-8-12(16(23)24)15(18)22-14(11)9-2-4-10(19)5-3-9/h2-8H,1H3,(H,23,24)
InChIKeyQZUAWVMPFLKWCV-UHFFFAOYSA-N
XLogP4.42
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid (CID 86625807) is 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid is CSc1nccc(-c2cc(C(=O)O)c(Cl)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid?
The InChIKey is QZUAWVMPFLKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O2S/c1-25-17-20-7-6-13(21-17)11-8-12(16(23)24)15(18)22-14(11)9-2-4-10(19)5-3-9/h2-8H,1H3,(H,23,24).
What are the key properties of 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid?
2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 86625807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).