4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

C17H15F2NO4 — CID 175395127

IUPAC4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2C(C)F)C2=C(COC2=O)N1
InChIInChI=1S/C17H15F2NO4/c1-7(18)12-9(4-3-5-10(12)19)14-13(16(21)22)8(2)20-11-6-24-17(23)15(11)14/h3-5,7,14,20H,6H2,1-2H3,(H,21,22)
InChIKeyCTZINDXRHBGELK-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.71
Rot. Bonds3

About 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 175395127) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
PubChem CID175395127
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2C(C)F)C2=C(COC2=O)N1
InChIInChI=1S/C17H15F2NO4/c1-7(18)12-9(4-3-5-10(12)19)14-13(16(21)22)8(2)20-11-6-24-17(23)15(11)14/h3-5,7,14,20H,6H2,1-2H3,(H,21,22)
InChIKeyCTZINDXRHBGELK-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (CID 175395127) is 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(F)c2C(C)F)C2=C(COC2=O)N1.
What is the InChIKey of 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is CTZINDXRHBGELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-7(18)12-9(4-3-5-10(12)19)14-13(16(21)22)8(2)20-11-6-24-17(23)15(11)14/h3-5,7,14,20H,6H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 175395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).