2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide

C13H9F3N2OS — CID 2437891

IUPAC2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H9F3N2OS/c1-20-13-7(3-2-6-17-13)12(19)18-9-5-4-8(14)10(15)11(9)16/h2-6H,1H3,(H,18,19)
InChIKeyDXMLQSKFMBOHIH-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.47
Rot. Bonds3

About 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide

2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide (PubChem CID 2437891) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
PubChem CID2437891
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H9F3N2OS/c1-20-13-7(3-2-6-17-13)12(19)18-9-5-4-8(14)10(15)11(9)16/h2-6H,1H3,(H,18,19)
InChIKeyDXMLQSKFMBOHIH-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide (CID 2437891) is 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
The InChIKey is DXMLQSKFMBOHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c1-20-13-7(3-2-6-17-13)12(19)18-9-5-4-8(14)10(15)11(9)16/h2-6H,1H3,(H,18,19).
What are the key properties of 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide?
2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide has a molecular weight of 298.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2,3,4-trifluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 2437891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).