2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol

C22H20F5N7O3S — CID 163234113

IUPAC2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-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(=O)(=O)c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C22H20F5N7O3S/c1-12-14-7-18(32-3-5-33(6-4-32)38(36,37)13-9-29-31(2)11-13)28-10-17(14)34(30-12)16-8-15(22(25,26)27)19(23)21(35)20(16)24/h7-11,35H,3-6H2,1-2H3
InChIKeyZSVTUXVCNGMNKJ-UHFFFAOYSA-N
MW557.51 g/mol
LogP2.98
Rot. Bonds4

About 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234113) has the molecular formula C22H20F5N7O3S and a molecular weight of 557.51 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234113
Molecular FormulaC22H20F5N7O3S
Molecular Weight557.51 g/mol
Exact Mass557.13
IUPAC Name2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-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(=O)(=O)c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C22H20F5N7O3S/c1-12-14-7-18(32-3-5-33(6-4-32)38(36,37)13-9-29-31(2)11-13)28-10-17(14)34(30-12)16-8-15(22(25,26)27)19(23)21(35)20(16)24/h7-11,35H,3-6H2,1-2H3
InChIKeyZSVTUXVCNGMNKJ-UHFFFAOYSA-N
XLogP2.98
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,6-Difluoro-3-(3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl) 1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233966

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (CID 163234113) is 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-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(=O)(=O)c4cnn(C)c4)CC3)cc12.
What is the InChIKey of 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZSVTUXVCNGMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N7O3S/c1-12-14-7-18(32-3-5-33(6-4-32)38(36,37)13-9-29-31(2)11-13)28-10-17(14)34(30-12)16-8-15(22(25,26)27)19(23)21(35)20(16)24/h7-11,35H,3-6H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 557.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-methyl-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).