2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol

C17H16F4N6O3S — CID 163233885

IUPAC2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ncc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H16F4N6O3S/c1-31(29,30)26-4-2-25(3-5-26)16-22-9-13-12(24-16)8-23-27(13)10-6-11(17(19,20)21)15(18)14(28)7-10/h6-9,28H,2-5H2,1H3
InChIKeyXCMWJCGBNFUSTE-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.76
Rot. Bonds3

About 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol

2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol (PubChem CID 163233885) has the molecular formula C17H16F4N6O3S and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol
PubChem CID163233885
Molecular FormulaC17H16F4N6O3S
Molecular Weight460.41 g/mol
Exact Mass460.09
IUPAC Name2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ncc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H16F4N6O3S/c1-31(29,30)26-4-2-25(3-5-26)16-22-9-13-12(24-16)8-23-27(13)10-6-11(17(19,20)21)15(18)14(28)7-10/h6-9,28H,2-5H2,1H3
InChIKeyXCMWJCGBNFUSTE-UHFFFAOYSA-N
XLogP1.76
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol (CID 163233885) is 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ncc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol?
The InChIKey is XCMWJCGBNFUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O3S/c1-31(29,30)26-4-2-25(3-5-26)16-22-9-13-12(24-16)8-23-27(13)10-6-11(17(19,20)21)15(18)14(28)7-10/h6-9,28H,2-5H2,1H3.
What are the key properties of 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol has a molecular weight of 460.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163233885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).