2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone

C18H19F2N5O2S — CID 170787646

IUPAC2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(C(=O)C(F)F)C4)nc3n2)c(O)c1
InChIInChI=1S/C18H19F2N5O2S/c1-9-5-10(2)14(12(26)6-9)25-8-13-16(23-25)22-18(28-13)21-11-3-4-24(7-11)17(27)15(19)20/h5-6,8,11,15,26H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeyHSHBUGKRFVJIHA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.08
Rot. Bonds4

About 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone

2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 170787646) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID170787646
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(C(=O)C(F)F)C4)nc3n2)c(O)c1
InChIInChI=1S/C18H19F2N5O2S/c1-9-5-10(2)14(12(26)6-9)25-8-13-16(23-25)22-18(28-13)21-11-3-4-24(7-11)17(27)15(19)20/h5-6,8,11,15,26H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeyHSHBUGKRFVJIHA-UHFFFAOYSA-N
XLogP3.08
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone 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 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone (CID 170787646) is 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone is Cc1cc(C)c(-n2cc3sc(NC4CCN(C(=O)C(F)F)C4)nc3n2)c(O)c1.
What is the InChIKey of 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is HSHBUGKRFVJIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-9-5-10(2)14(12(26)6-9)25-8-13-16(23-25)22-18(28-13)21-11-3-4-24(7-11)17(27)15(19)20/h5-6,8,11,15,26H,3-4,7H2,1-2H3,(H,21,22,23).
What are the key properties of 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone?
2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 407.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170787646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).