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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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).