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

C17H17ClFN5O3S — CID 163234060

IUPAC3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cn(-c4cc(O)c(F)c(Cl)c4)nc3cn2)CC1
InChIInChI=1S/C17H17ClFN5O3S/c1-28(26,27)23-4-2-22(3-5-23)16-6-11-10-24(21-14(11)9-20-16)12-7-13(18)17(19)15(25)8-12/h6-10,25H,2-5H2,1H3
InChIKeyMYEJOTKFLUFXPI-UHFFFAOYSA-N
MW425.87 g/mol
LogP2.00
Rot. Bonds3

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

3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol (PubChem CID 163234060) has the molecular formula C17H17ClFN5O3S and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol
PubChem CID163234060
Molecular FormulaC17H17ClFN5O3S
Molecular Weight425.87 g/mol
Exact Mass425.07
IUPAC Name3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cn(-c4cc(O)c(F)c(Cl)c4)nc3cn2)CC1
InChIInChI=1S/C17H17ClFN5O3S/c1-28(26,27)23-4-2-22(3-5-23)16-6-11-10-24(21-14(11)9-20-16)12-7-13(18)17(19)15(25)8-12/h6-10,25H,2-5H2,1H3
InChIKeyMYEJOTKFLUFXPI-UHFFFAOYSA-N
XLogP2.00
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885
5-(5-(2-Chloro-4-hydroxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-2-fluorophenol
CID 163233896
2,6-Difluoro-3-(3-methyl-5-(1-(methylsulfonyl)-1,4-diazaspiro[5.5]undecan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233969
2,3,6-Trifluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)phenol
CID 163234018
2,6-Difluoro-3-(3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163234024
2-Fluoro-6-methyl-3-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]63yridine-1-yl)phenol
CID 163234027
2,6-Difluoro-3-methyl-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)phenol
CID 163234084
3-(5-(4-(Methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)-5-(trifluoromethyl)phenol
CID 163234096
2,6-Difluoro-3-(3-methyl-5-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163234113

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol?
The IUPAC name of 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol (CID 163234060) is 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol.
What is the SMILES notation for 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol?
The canonical SMILES for 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol is CS(=O)(=O)N1CCN(c2cc3cn(-c4cc(O)c(F)c(Cl)c4)nc3cn2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol?
The InChIKey is MYEJOTKFLUFXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O3S/c1-28(26,27)23-4-2-22(3-5-23)16-6-11-10-24(21-14(11)9-20-16)12-7-13(18)17(19)15(25)8-12/h6-10,25H,2-5H2,1H3.
What are the key properties of 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol?
3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol has a molecular weight of 425.87 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]phenol is sourced from PubChem (CID 163234060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).