2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid

C14H12F3N3O2S — CID 162444329

IUPAC2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1
InChIInChI=1S/C14H12F3N3O2S/c15-9-5-8(12-19-10(7-23-12)13(21)22)6-18-11(9)20-3-1-14(16,17)2-4-20/h5-7H,1-4H2,(H,21,22)
InChIKeyBEHGVXFNLANPBS-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.28
Rot. Bonds3

About 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid

2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162444329) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
PubChem CID162444329
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1
InChIInChI=1S/C14H12F3N3O2S/c15-9-5-8(12-19-10(7-23-12)13(21)22)6-18-11(9)20-3-1-14(16,17)2-4-20/h5-7H,1-4H2,(H,21,22)
InChIKeyBEHGVXFNLANPBS-UHFFFAOYSA-N
XLogP3.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid (CID 162444329) is 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1.
What is the InChIKey of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BEHGVXFNLANPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c15-9-5-8(12-19-10(7-23-12)13(21)22)6-18-11(9)20-3-1-14(16,17)2-4-20/h5-7H,1-4H2,(H,21,22).
What are the key properties of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid?
2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162444329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).