(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid

C17H15F2NO4 — CID 134363738

IUPAC(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
SMILESC[C@@H]1Cc2c(-c3ccc(F)cc3F)cc(C(=O)O)nc2O[C@@H]1CO
InChIInChI=1S/C17H15F2NO4/c1-8-4-12-11(10-3-2-9(18)5-13(10)19)6-14(17(22)23)20-16(12)24-15(8)7-21/h2-3,5-6,8,15,21H,4,7H2,1H3,(H,22,23)/t8-,15-/m1/s1
InChIKeyVFKNRKMANOVBMH-ANRSDYALSA-N
MW335.31 g/mol
LogP2.66
Rot. Bonds3

About (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid

(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid (PubChem CID 134363738) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
PubChem CID134363738
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
SMILESC[C@@H]1Cc2c(-c3ccc(F)cc3F)cc(C(=O)O)nc2O[C@@H]1CO
InChIInChI=1S/C17H15F2NO4/c1-8-4-12-11(10-3-2-9(18)5-13(10)19)6-14(17(22)23)20-16(12)24-15(8)7-21/h2-3,5-6,8,15,21H,4,7H2,1H3,(H,22,23)/t8-,15-/m1/s1
InChIKeyVFKNRKMANOVBMH-ANRSDYALSA-N
XLogP2.66
TPSA79.65 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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid (CID 134363738) is (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid is C[C@@H]1Cc2c(-c3ccc(F)cc3F)cc(C(=O)O)nc2O[C@@H]1CO.
What is the InChIKey of (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is VFKNRKMANOVBMH-ANRSDYALSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-8-4-12-11(10-3-2-9(18)5-13(10)19)6-14(17(22)23)20-16(12)24-15(8)7-21/h2-3,5-6,8,15,21H,4,7H2,1H3,(H,22,23)/t8-,15-/m1/s1.
What are the key properties of (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
(2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 134363738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).