6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide

C24H21ClFN3O4S — CID 10195951

IUPAC6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)nc3)C2=O)c(F)c1
InChIInChI=1S/C24H21ClFN3O4S/c1-34(32,33)21-7-3-2-5-17(21)15-8-10-20(18(26)13-15)29-12-4-6-19(24(29)31)28-23(30)16-9-11-22(25)27-14-16/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,28,30)
InChIKeyATGVFRNKNVIVLS-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.87
Rot. Bonds5

About 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide

6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide (PubChem CID 10195951) has the molecular formula C24H21ClFN3O4S and a molecular weight of 501.97 g/mol. Its IUPAC name is 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide
PubChem CID10195951
Molecular FormulaC24H21ClFN3O4S
Molecular Weight501.97 g/mol
Exact Mass501.09
IUPAC Name6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)nc3)C2=O)c(F)c1
InChIInChI=1S/C24H21ClFN3O4S/c1-34(32,33)21-7-3-2-5-17(21)15-8-10-20(18(26)13-15)29-12-4-6-19(24(29)31)28-23(30)16-9-11-22(25)27-14-16/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,28,30)
InChIKeyATGVFRNKNVIVLS-UHFFFAOYSA-N
XLogP3.87
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.87
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 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide (CID 10195951) is 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)nc3)C2=O)c(F)c1.
What is the InChIKey of 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide?
The InChIKey is ATGVFRNKNVIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S/c1-34(32,33)21-7-3-2-5-17(21)15-8-10-20(18(26)13-15)29-12-4-6-19(24(29)31)28-23(30)16-9-11-22(25)27-14-16/h2-3,5,7-11,13-14,19H,4,6,12H2,1H3,(H,28,30).
What are the key properties of 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide?
6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10195951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).