3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde

C13H11F3N4OS — CID 162444482

IUPAC3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)ns1
InChIInChI=1S/C13H11F3N4OS/c14-9-5-8(11-18-10(7-21)22-19-11)6-17-12(9)20-3-1-13(15,16)2-4-20/h5-7H,1-4H2
InChIKeyUVEJUGKSYIAEML-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.79
Rot. Bonds3

About 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde

3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde (PubChem CID 162444482) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde
PubChem CID162444482
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)ns1
InChIInChI=1S/C13H11F3N4OS/c14-9-5-8(11-18-10(7-21)22-19-11)6-17-12(9)20-3-1-13(15,16)2-4-20/h5-7H,1-4H2
InChIKeyUVEJUGKSYIAEML-UHFFFAOYSA-N
XLogP2.79
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde?
The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde (CID 162444482) is 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde?
The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde is O=Cc1nc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)ns1.
What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde?
The InChIKey is UVEJUGKSYIAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c14-9-5-8(11-18-10(7-21)22-19-11)6-17-12(9)20-3-1-13(15,16)2-4-20/h5-7H,1-4H2.
What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde?
3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde has a molecular weight of 328.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde is sourced from PubChem (CID 162444482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).