3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C24H21F5N6O3S — CID 167518899

IUPAC3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)[nH]nc3n2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C24H21F5N6O3S/c1-39(37,38)34-7-8-35(14(12-34)9-13-5-3-2-4-6-13)23-30-11-16-20(32-33-22(16)31-23)15-10-17(24(27,28)29)19(26)21(36)18(15)25/h2-6,10-11,14,36H,7-9,12H2,1H3,(H,30,31,32,33)/t14-/m1/s1
InChIKeyJRZQUXMHOQXGKY-CQSZACIVSA-N
MW568.53 g/mol
LogP3.72
Rot. Bonds5

About 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518899) has the molecular formula C24H21F5N6O3S and a molecular weight of 568.53 g/mol. Its IUPAC name is 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID167518899
Molecular FormulaC24H21F5N6O3S
Molecular Weight568.53 g/mol
Exact Mass568.13
IUPAC Name3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)[nH]nc3n2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C24H21F5N6O3S/c1-39(37,38)34-7-8-35(14(12-34)9-13-5-3-2-4-6-13)23-30-11-16-20(32-33-22(16)31-23)15-10-17(24(27,28)29)19(26)21(36)18(15)25/h2-6,10-11,14,36H,7-9,12H2,1H3,(H,30,31,32,33)/t14-/m1/s1
InChIKeyJRZQUXMHOQXGKY-CQSZACIVSA-N
XLogP3.72
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518899) is 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)[nH]nc3n2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is JRZQUXMHOQXGKY-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21F5N6O3S/c1-39(37,38)34-7-8-35(14(12-34)9-13-5-3-2-4-6-13)23-30-11-16-20(32-33-22(16)31-23)15-10-17(24(27,28)29)19(26)21(36)18(15)25/h2-6,10-11,14,36H,7-9,12H2,1H3,(H,30,31,32,33)/t14-/m1/s1.
What are the key properties of 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 568.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).