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

C20H23F2N5O2S — CID 170787666

IUPAC3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
SMILESCc1cc(C)c(-n2cc3sc(NC4CCCN(C(=O)CC(F)F)C4)nc3n2)c(O)c1
InChIInChI=1S/C20H23F2N5O2S/c1-11-6-12(2)18(14(28)7-11)27-10-15-19(25-27)24-20(30-15)23-13-4-3-5-26(9-13)17(29)8-16(21)22/h6-7,10,13,16,28H,3-5,8-9H2,1-2H3,(H,23,24,25)
InChIKeyKGWRBOLPZJXWKZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.86
Rot. Bonds5

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

3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 170787666) has the molecular formula C20H23F2N5O2S and a molecular weight of 435.50 g/mol. Its IUPAC name is 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID170787666
Molecular FormulaC20H23F2N5O2S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
SMILESCc1cc(C)c(-n2cc3sc(NC4CCCN(C(=O)CC(F)F)C4)nc3n2)c(O)c1
InChIInChI=1S/C20H23F2N5O2S/c1-11-6-12(2)18(14(28)7-11)27-10-15-19(25-27)24-20(30-15)23-13-4-3-5-26(9-13)17(29)8-16(21)22/h6-7,10,13,16,28H,3-5,8-9H2,1-2H3,(H,23,24,25)
InChIKeyKGWRBOLPZJXWKZ-UHFFFAOYSA-N
XLogP3.86
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one (CID 170787666) is 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one is Cc1cc(C)c(-n2cc3sc(NC4CCCN(C(=O)CC(F)F)C4)nc3n2)c(O)c1.
What is the InChIKey of 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is KGWRBOLPZJXWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2S/c1-11-6-12(2)18(14(28)7-11)27-10-15-19(25-27)24-20(30-15)23-13-4-3-5-26(9-13)17(29)8-16(21)22/h6-7,10,13,16,28H,3-5,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 435.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).