2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C14H14F2N4OS — CID 170787673

IUPAC2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC(F)F)nc3n2)c(O)c1
InChIInChI=1S/C14H14F2N4OS/c1-7-3-8(2)12(9(21)4-7)20-6-10-13(19-20)18-14(22-10)17-5-11(15)16/h3-4,6,11,21H,5H2,1-2H3,(H,17,18,19)
InChIKeyIYNSWXIEDSCXEQ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.48
Rot. Bonds4

About 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787673) has the molecular formula C14H14F2N4OS and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787673
Molecular FormulaC14H14F2N4OS
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC(F)F)nc3n2)c(O)c1
InChIInChI=1S/C14H14F2N4OS/c1-7-3-8(2)12(9(21)4-7)20-6-10-13(19-20)18-14(22-10)17-5-11(15)16/h3-4,6,11,21H,5H2,1-2H3,(H,17,18,19)
InChIKeyIYNSWXIEDSCXEQ-UHFFFAOYSA-N
XLogP3.48
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787673) is 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NCC(F)F)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is IYNSWXIEDSCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4OS/c1-7-3-8(2)12(9(21)4-7)20-6-10-13(19-20)18-14(22-10)17-5-11(15)16/h3-4,6,11,21H,5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 324.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoroethylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).