2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate

C22H17F3N4O4S — CID 118400124

IUPAC2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21
InChIInChI=1S/C22H17F3N4O4S/c1-34(31,32)33-8-7-29-18-10-20(28-19-6-5-14(23)12-27-19)26-11-13(18)9-15(22(29)30)21-16(24)3-2-4-17(21)25/h2-6,9-12H,7-8H2,1H3,(H,26,27,28)
InChIKeyXJIJKXVSYXXTBX-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.60
Rot. Bonds7

About 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate

2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate (PubChem CID 118400124) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate
PubChem CID118400124
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21
InChIInChI=1S/C22H17F3N4O4S/c1-34(31,32)33-8-7-29-18-10-20(28-19-6-5-14(23)12-27-19)26-11-13(18)9-15(22(29)30)21-16(24)3-2-4-17(21)25/h2-6,9-12H,7-8H2,1H3,(H,26,27,28)
InChIKeyXJIJKXVSYXXTBX-UHFFFAOYSA-N
XLogP3.60
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-1-(2-hydroxyethyl)-1,6-naphthyridin-2-one
CID 118400038
3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one
CID 118400003
3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-1-phenyl-1,6-naphthyridin-2-one
CID 118383362
7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-3-(2,6-difluorophenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 118400017
bis(1-cyclopentyl-3-(2,6-dichlorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one);1-cyclopentyl-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-3-(2,6-difluorophenyl)-1,6-naphthyridin-2-one;bis(3-(2,6-dichlorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-(oxolan-3-yl)-1,6-naphthyridin-2-one)
CID 157182867
3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
CID 118400021
7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(2-fluoro-4-methylphenyl)-1,6-naphthyridin-2-one
CID 122691284
5-fluoro-N-(5-fluoro-2-pyridinyl)pyridin-2-amine
CID 135228039
1-ethyl-7-[[1-(2-methoxyethyl)imidazol-4-yl]amino]-3-phenyl-1,6-naphthyridin-2-one
CID 118271170
1-ethyl-7-[[5-(3-hydroxypropyl)-2-pyridinyl]amino]-3-phenyl-1,6-naphthyridin-2-one
CID 159307659
6-[(5-fluoro-2-pyridinyl)amino]-1-(4-methylsulfonylphenyl)-2H-pyrazolo[4,3-c]pyridin-3-one
CID 164548823
7-chloro-3-(2,6-difluorophenyl)-1-propan-2-yl-1,6-naphthyridin-2-one
CID 118400066

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate (CID 118400124) is 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21.
What is the InChIKey of 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate?
The InChIKey is XJIJKXVSYXXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-34(31,32)33-8-7-29-18-10-20(28-19-6-5-14(23)12-27-19)26-11-13(18)9-15(22(29)30)21-16(24)3-2-4-17(21)25/h2-6,9-12H,7-8H2,1H3,(H,26,27,28).
What are the key properties of 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate?
2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate has a molecular weight of 490.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 118400124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).