2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol

C21H20F5N5O3S — CID 163234024

IUPAC2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)CC34CC4)cc12
InChIInChI=1S/C21H20F5N5O3S/c1-11-12-7-16(30-6-5-29(35(2,33)34)10-20(30)3-4-20)27-9-15(12)31(28-11)14-8-13(21(24,25)26)17(22)19(32)18(14)23/h7-9,32H,3-6,10H2,1-2H3
InChIKeyYBNLRKNDXMLOEO-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.35
Rot. Bonds3

About 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234024) has the molecular formula C21H20F5N5O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234024
Molecular FormulaC21H20F5N5O3S
Molecular Weight517.48 g/mol
Exact Mass517.12
IUPAC Name2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)CC34CC4)cc12
InChIInChI=1S/C21H20F5N5O3S/c1-11-12-7-16(30-6-5-29(35(2,33)34)10-20(30)3-4-20)27-9-15(12)31(28-11)14-8-13(21(24,25)26)17(22)19(32)18(14)23/h7-9,32H,3-6,10H2,1-2H3
InChIKeyYBNLRKNDXMLOEO-UHFFFAOYSA-N
XLogP3.35
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol with MolForge

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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
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
2,6-Difluoro-3-(3-methyl-5-(pentyloxy)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233953

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (CID 163234024) is 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(C)(=O)=O)CC34CC4)cc12.
What is the InChIKey of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is YBNLRKNDXMLOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O3S/c1-11-12-7-16(30-6-5-29(35(2,33)34)10-20(30)3-4-20)27-9-15(12)31(28-11)14-8-13(21(24,25)26)17(22)19(32)18(14)23/h7-9,32H,3-6,10H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 517.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-methyl-5-(7-methylsulfonyl-4,7-diazaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).