2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol

C18H17F3N4O3S — CID 163234136

IUPAC2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2F)CC1
InChIInChI=1S/C18H17F3N4O3S/c1-29(27,28)24-4-2-23(3-5-24)16-6-11-10-22-25(15(11)9-13(16)19)12-7-14(20)18(21)17(26)8-12/h6-10,26H,2-5H2,1H3
InChIKeyVEBJNDIIYKAKGK-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.23
Rot. Bonds3

About 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol

2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol (PubChem CID 163234136) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol.

Molecular Properties

Compound Name2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
PubChem CID163234136
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2F)CC1
InChIInChI=1S/C18H17F3N4O3S/c1-29(27,28)24-4-2-23(3-5-24)16-6-11-10-22-25(15(11)9-13(16)19)12-7-14(20)18(21)17(26)8-12/h6-10,26H,2-5H2,1H3
InChIKeyVEBJNDIIYKAKGK-UHFFFAOYSA-N
XLogP2.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The IUPAC name of 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol (CID 163234136) is 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol.
What is the SMILES notation for 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The canonical SMILES for 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2F)CC1.
What is the InChIKey of 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The InChIKey is VEBJNDIIYKAKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-29(27,28)24-4-2-23(3-5-24)16-6-11-10-22-25(15(11)9-13(16)19)12-7-14(20)18(21)17(26)8-12/h6-10,26H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol has a molecular weight of 426.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol is sourced from PubChem (CID 163234136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).