2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol

C18H17F4N5O3S — CID 163233831

IUPAC2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cn(-c4ccc(C(F)(F)F)c(O)c4F)nc3cn2)CC1
InChIInChI=1S/C18H17F4N5O3S/c1-31(29,30)26-6-4-25(5-7-26)15-8-11-10-27(24-13(11)9-23-15)14-3-2-12(18(20,21)22)17(28)16(14)19/h2-3,8-10,28H,4-7H2,1H3
InChIKeyHLXBFECKQVHGER-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.37
Rot. Bonds3

About 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol

2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol (PubChem CID 163233831) has the molecular formula C18H17F4N5O3S and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol
PubChem CID163233831
Molecular FormulaC18H17F4N5O3S
Molecular Weight459.43 g/mol
Exact Mass459.10
IUPAC Name2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cn(-c4ccc(C(F)(F)F)c(O)c4F)nc3cn2)CC1
InChIInChI=1S/C18H17F4N5O3S/c1-31(29,30)26-6-4-25(5-7-26)15-8-11-10-27(24-13(11)9-23-15)14-3-2-12(18(20,21)22)17(28)16(14)19/h2-3,8-10,28H,4-7H2,1H3
InChIKeyHLXBFECKQVHGER-UHFFFAOYSA-N
XLogP2.37
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol (CID 163233831) is 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2cc3cn(-c4ccc(C(F)(F)F)c(O)c4F)nc3cn2)CC1.
What is the InChIKey of 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol?
The InChIKey is HLXBFECKQVHGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3S/c1-31(29,30)26-6-4-25(5-7-26)15-8-11-10-27(24-13(11)9-23-15)14-3-2-12(18(20,21)22)17(28)16(14)19/h2-3,8-10,28H,4-7H2,1H3.
What are the key properties of 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol?
2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol has a molecular weight of 459.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-2-yl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 163233831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).