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

C15H14F3N3O2S — CID 175446377

IUPAC2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cnc(N3CCC(F)(F)CC3)c(F)c2)s1
InChIInChI=1S/C15H14F3N3O2S/c16-10-5-9(6-12-19-8-11(24-12)14(22)23)7-20-13(10)21-3-1-15(17,18)2-4-21/h5,7-8H,1-4,6H2,(H,22,23)
InChIKeySJZKDIXPINDPPQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.20
Rot. Bonds4

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

2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 175446377) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID175446377
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cnc(N3CCC(F)(F)CC3)c(F)c2)s1
InChIInChI=1S/C15H14F3N3O2S/c16-10-5-9(6-12-19-8-11(24-12)14(22)23)7-20-13(10)21-3-1-15(17,18)2-4-21/h5,7-8H,1-4,6H2,(H,22,23)
InChIKeySJZKDIXPINDPPQ-UHFFFAOYSA-N
XLogP3.20
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.20
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]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid (CID 175446377) is 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Cc2cnc(N3CCC(F)(F)CC3)c(F)c2)s1.
What is the InChIKey of 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SJZKDIXPINDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-10-5-9(6-12-19-8-11(24-12)14(22)23)7-20-13(10)21-3-1-15(17,18)2-4-21/h5,7-8H,1-4,6H2,(H,22,23).
What are the key properties of 2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid?
2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 3.20, 4 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]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175446377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).