6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid

C17H14F3NO4 — CID 70654506

IUPAC6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(O[C@H]3CCCOC3)cc2F)n1
InChIInChI=1S/C17H14F3NO4/c18-11-3-4-14(17(22)23)21-16(11)15-12(19)6-10(7-13(15)20)25-9-2-1-5-24-8-9/h3-4,6-7,9H,1-2,5,8H2,(H,22,23)/t9-/m0/s1
InChIKeyLPZGZRYKUDZQMA-VIFPVBQESA-N
MW353.30 g/mol
LogP3.42
Rot. Bonds4

About 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid

6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 70654506) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
PubChem CID70654506
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(O[C@H]3CCCOC3)cc2F)n1
InChIInChI=1S/C17H14F3NO4/c18-11-3-4-14(17(22)23)21-16(11)15-12(19)6-10(7-13(15)20)25-9-2-1-5-24-8-9/h3-4,6-7,9H,1-2,5,8H2,(H,22,23)/t9-/m0/s1
InChIKeyLPZGZRYKUDZQMA-VIFPVBQESA-N
XLogP3.42
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid (CID 70654506) is 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid is O=C(O)c1ccc(F)c(-c2c(F)cc(O[C@H]3CCCOC3)cc2F)n1.
What is the InChIKey of 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is LPZGZRYKUDZQMA-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-11-3-4-14(17(22)23)21-16(11)15-12(19)6-10(7-13(15)20)25-9-2-1-5-24-8-9/h3-4,6-7,9H,1-2,5,8H2,(H,22,23)/t9-/m0/s1.
What are the key properties of 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid?
6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 353.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 70654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).