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

C17H14F3NO4 — CID 175392553

IUPAC(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESC[C@@H](F)c1c(F)cccc1[C@@H]1C(C(=O)O)=C(CF)NC2=C1C(=O)OC2
InChIInChI=1S/C17H14F3NO4/c1-7(19)12-8(3-2-4-9(12)20)13-14(16(22)23)10(5-18)21-11-6-25-17(24)15(11)13/h2-4,7,13,21H,5-6H2,1H3,(H,22,23)/t7-,13-/m1/s1
InChIKeyWWRFUAHRUIGPJG-FUXBKTLASA-N
MW353.30 g/mol
LogP2.66
Rot. Bonds4

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

(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 175392553) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
PubChem CID175392553
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESC[C@@H](F)c1c(F)cccc1[C@@H]1C(C(=O)O)=C(CF)NC2=C1C(=O)OC2
InChIInChI=1S/C17H14F3NO4/c1-7(19)12-8(3-2-4-9(12)20)13-14(16(22)23)10(5-18)21-11-6-25-17(24)15(11)13/h2-4,7,13,21H,5-6H2,1H3,(H,22,23)/t7-,13-/m1/s1
InChIKeyWWRFUAHRUIGPJG-FUXBKTLASA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (CID 175392553) is (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is C[C@@H](F)c1c(F)cccc1[C@@H]1C(C(=O)O)=C(CF)NC2=C1C(=O)OC2.
What is the InChIKey of (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is WWRFUAHRUIGPJG-FUXBKTLASA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-7(19)12-8(3-2-4-9(12)20)13-14(16(22)23)10(5-18)21-11-6-25-17(24)15(11)13/h2-4,7,13,21H,5-6H2,1H3,(H,22,23)/t7-,13-/m1/s1.
What are the key properties of (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 353.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 175392553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).