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

C18H18F3N5O3S — CID 163234096

IUPAC3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)cc(C(F)(F)F)c4)c3cn2)CC1
InChIInChI=1S/C18H18F3N5O3S/c1-30(28,29)25-4-2-24(3-5-25)17-6-12-10-23-26(16(12)11-22-17)14-7-13(18(19,20)21)8-15(27)9-14/h6-11,27H,2-5H2,1H3
InChIKeyKEBUZMWDCVLSKY-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.23
Rot. Bonds3

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

3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234096) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234096
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)cc(C(F)(F)F)c4)c3cn2)CC1
InChIInChI=1S/C18H18F3N5O3S/c1-30(28,29)25-4-2-24(3-5-25)17-6-12-10-23-26(16(12)11-22-17)14-7-13(18(19,20)21)8-15(27)9-14/h6-11,27H,2-5H2,1H3
InChIKeyKEBUZMWDCVLSKY-UHFFFAOYSA-N
XLogP2.23
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
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
3-(5-(4-(Methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233889

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (CID 163234096) is 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)cc(C(F)(F)F)c4)c3cn2)CC1.
What is the InChIKey of 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KEBUZMWDCVLSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-30(28,29)25-4-2-24(3-5-25)17-6-12-10-23-26(16(12)11-22-17)14-7-13(18(19,20)21)8-15(27)9-14/h6-11,27H,2-5H2,1H3.
What are the key properties of 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 441.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).