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

C16H13F2NO4 — CID 134363754

IUPAC5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CO)CC2
InChIInChI=1S/C16H13F2NO4/c17-8-1-3-10(13(18)5-8)12-6-14(16(21)22)19-15-11(12)4-2-9(7-20)23-15/h1,3,5-6,9,20H,2,4,7H2,(H,21,22)
InChIKeyFGRBZYPNFBJWSJ-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.41
Rot. Bonds3

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

5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid (PubChem CID 134363754) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
PubChem CID134363754
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CO)CC2
InChIInChI=1S/C16H13F2NO4/c17-8-1-3-10(13(18)5-8)12-6-14(16(21)22)19-15-11(12)4-2-9(7-20)23-15/h1,3,5-6,9,20H,2,4,7H2,(H,21,22)
InChIKeyFGRBZYPNFBJWSJ-UHFFFAOYSA-N
XLogP2.41
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid (CID 134363754) is 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CO)CC2.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is FGRBZYPNFBJWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c17-8-1-3-10(13(18)5-8)12-6-14(16(21)22)19-15-11(12)4-2-9(7-20)23-15/h1,3,5-6,9,20H,2,4,7H2,(H,21,22).
What are the key properties of 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid?
5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 134363754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).