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

C23H17F2N3O3S — CID 57392761

IUPAC1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIInChI=1S/C23H17F2N3O3S/c1-32-14-7-5-13(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)
InChIKeyGEZXVIRLKBPCAU-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.99
Rot. Bonds5

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

1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide (PubChem CID 57392761) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
PubChem CID57392761
Molecular FormulaC23H17F2N3O3S
Molecular Weight453.47 g/mol
Exact Mass453.10
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIInChI=1S/C23H17F2N3O3S/c1-32-14-7-5-13(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)
InChIKeyGEZXVIRLKBPCAU-UHFFFAOYSA-N
XLogP3.99
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide (CID 57392761) is 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide is CSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
The InChIKey is GEZXVIRLKBPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c1-32-14-7-5-13(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-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 57392761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).