5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol

C20H22F2N4O3S — CID 163234042

IUPAC5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
SMILESCC1(C)CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C20H22F2N4O3S/c1-20(2)12-24(6-7-25(20)30(3,28)29)14-4-5-17-13(8-14)11-23-26(17)15-9-16(21)19(22)18(27)10-15/h4-5,8-11,27H,6-7,12H2,1-3H3
InChIKeyWIOPBTKZPSYHGB-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.87
Rot. Bonds3

About 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol

5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol (PubChem CID 163234042) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
PubChem CID163234042
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
SMILESCC1(C)CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C20H22F2N4O3S/c1-20(2)12-24(6-7-25(20)30(3,28)29)14-4-5-17-13(8-14)11-23-26(17)15-9-16(21)19(22)18(27)10-15/h4-5,8-11,27H,6-7,12H2,1-3H3
InChIKeyWIOPBTKZPSYHGB-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11787780, Example 70
CID 166916875
N-(2-(1-(4-Fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)phenyl)methanesulfonamide
CID 163233801
1-(3,4-Difluoro-5-hydroxyphenyl)-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazole-6-carbonitrile
CID 163233844
2-Fluoro-5-(6-fluoro-3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)phenol
CID 163233853
5-(6-Chloro-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-2,3-difluorophenol
CID 163233870
2,3-Difluoro-5-(5-(4-methoxypiperidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233879
2-Fluoro-5-(5-(8-(methylsulfonyl)-5,8-diazaspiro[3.5]nonan-5-yl)-1H-indazol-1-yl)-3-(trifluoromethyl)phenol
CID 163233881
3-(5-(4-(Methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233889
2,3-Difluoro-5-(5-(piperidin-1-ylsulfonyl)-1H-indazol-1-yl)phenol
CID 163233931
1-(1-(3,4-Difluoro-5-hydroxyphenyl)-1H-indazol-5-yl)-N,N-dimethylazetidine-3-sulfonamide
CID 163233940
5-(3-Cyclopropyl-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-2,3-difluorophenol
CID 163233943
2,3-Difluoro-5-(5-(3-(methylsulfonyl)azetidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233956

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The IUPAC name of 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol (CID 163234042) is 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The canonical SMILES for 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol is CC1(C)CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN1S(C)(=O)=O.
What is the InChIKey of 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The InChIKey is WIOPBTKZPSYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-20(2)12-24(6-7-25(20)30(3,28)29)14-4-5-17-13(8-14)11-23-26(17)15-9-16(21)19(22)18(27)10-15/h4-5,8-11,27H,6-7,12H2,1-3H3.
What are the key properties of 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol has a molecular weight of 436.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 163234042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).