1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide

C23H17F2N3O5S — CID 57392758

IUPAC1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIInChI=1S/C23H17F2N3O5S/c1-34(32,33)14-7-5-13(6-8-14)26-23(31)16-12-28(11-15-17(24)3-2-4-18(15)25)19-9-10-20(29)27-21(19)22(16)30/h2-10,12H,11H2,1H3,(H,26,31)(H,27,29)
InChIKeyPBSPWZJAIFKDCS-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.67
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide (PubChem CID 57392758) has the molecular formula C23H17F2N3O5S and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
PubChem CID57392758
Molecular FormulaC23H17F2N3O5S
Molecular Weight485.47 g/mol
Exact Mass485.09
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIInChI=1S/C23H17F2N3O5S/c1-34(32,33)14-7-5-13(6-8-14)26-23(31)16-12-28(11-15-17(24)3-2-4-18(15)25)19-9-10-20(29)27-21(19)22(16)30/h2-10,12H,11H2,1H3,(H,26,31)(H,27,29)
InChIKeyPBSPWZJAIFKDCS-UHFFFAOYSA-N
XLogP2.67
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-fluoro-3-[(4-fluorophenyl)sulfonyl]-4-oxoquinolin-1(4H)-yl]-N-(4-methylphenyl)acetamide
CID 15944876
6-methyl-N-[4-(methylsulfonyl)benzyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 11619625
2-[6-fluoro-3-[(4-methylphenyl)sulfonyl]-4-oxoquinolin-1(4H)-yl]-N-phenylacetamide
CID 15944712
N-(4-acetamidophenyl)-1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57390978
1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-(4-sulfamoylphenyl)-5H-1,5-naphthyridine-3-carboxamide
CID 57392759
1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57392761
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57392778
1-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57394490
1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
CID 57394508
1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-N-phenyl-5H-1,5-naphthyridine-3-carboxamide
CID 57403205
1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-N-(4-sulfamoylphenyl)-5H-1,5-naphthyridine-3-carboxamide
CID 57403221
US10023592, Example 396
CID 118021696

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide (CID 57392758) is 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The InChIKey is PBSPWZJAIFKDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O5S/c1-34(32,33)14-7-5-13(6-8-14)26-23(31)16-12-28(11-15-17(24)3-2-4-18(15)25)19-9-10-20(29)27-21(19)22(16)30/h2-10,12H,11H2,1H3,(H,26,31)(H,27,29).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfonylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 57392758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).