2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol

C17H16F3N5O3S — CID 163234018

IUPAC2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(F)c(F)c(O)c4F)c3cn2)CC1
InChIInChI=1S/C17H16F3N5O3S/c1-29(27,28)24-4-2-23(3-5-24)14-6-10-8-22-25(13(10)9-21-14)12-7-11(18)15(19)17(26)16(12)20/h6-9,26H,2-5H2,1H3
InChIKeyVQYIEQCUWJDXDQ-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.62
Rot. Bonds3

About 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol

2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (PubChem CID 163234018) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.

Molecular Properties

Compound Name2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
PubChem CID163234018
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(F)c(F)c(O)c4F)c3cn2)CC1
InChIInChI=1S/C17H16F3N5O3S/c1-29(27,28)24-4-2-23(3-5-24)14-6-10-8-22-25(13(10)9-21-14)12-7-11(18)15(19)17(26)16(12)20/h6-9,26H,2-5H2,1H3
InChIKeyVQYIEQCUWJDXDQ-UHFFFAOYSA-N
XLogP1.62
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US10336761, Example 275
CID 126484383
6-Chloro-2-fluoro-3-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)phenol
CID 163233802
2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2-Fluoro-3-(5-(4-(methylsulfony])piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-6-(trifluoromethyl)phenol
CID 163233831
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
3-(5-(4-(Cyclopropylmethoxy)piperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233871
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885
2,6-Difluoro-3-(3-methyl-5-(2,2,6,6-tetramethylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233945

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The IUPAC name of 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (CID 163234018) is 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.
What is the SMILES notation for 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The canonical SMILES for 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(F)c(F)c(O)c4F)c3cn2)CC1.
What is the InChIKey of 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The InChIKey is VQYIEQCUWJDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-29(27,28)24-4-2-23(3-5-24)14-6-10-8-22-25(13(10)9-21-14)12-7-11(18)15(19)17(26)16(12)20/h6-9,26H,2-5H2,1H3.
What are the key properties of 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol has a molecular weight of 427.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is sourced from PubChem (CID 163234018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).