1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C18H13F3N4O4 — CID 134346809

IUPAC1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(O)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncc(F)cc2F)C1
InChIInChI=1S/C18H13F3N4O4/c1-18(29)6-24(7-18)16-12(21)3-9-13(26)10(17(27)28)5-25(14(9)23-16)15-11(20)2-8(19)4-22-15/h2-5,29H,6-7H2,1H3,(H,27,28)
InChIKeyPUXVYHLQPIUMOT-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.47
Rot. Bonds3

About 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 134346809) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID134346809
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(O)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncc(F)cc2F)C1
InChIInChI=1S/C18H13F3N4O4/c1-18(29)6-24(7-18)16-12(21)3-9-13(26)10(17(27)28)5-25(14(9)23-16)15-11(20)2-8(19)4-22-15/h2-5,29H,6-7H2,1H3,(H,27,28)
InChIKeyPUXVYHLQPIUMOT-UHFFFAOYSA-N
XLogP1.47
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 134346809) is 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC1(O)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncc(F)cc2F)C1.
What is the InChIKey of 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is PUXVYHLQPIUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-18(29)6-24(7-18)16-12(21)3-9-13(26)10(17(27)28)5-25(14(9)23-16)15-11(20)2-8(19)4-22-15/h2-5,29H,6-7H2,1H3,(H,27,28).
What are the key properties of 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 406.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 134346809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).