4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine

C22H19F4N7O3S — CID 53257794

IUPAC4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(c3ncc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C22H19F4N7O3S/c1-37(34,35)15-2-3-18(17(23)8-15)36-20-16-11-31-33(19(16)29-12-30-20)14-4-6-32(7-5-14)21-27-9-13(10-28-21)22(24,25)26/h2-3,8-12,14H,4-7H2,1H3
InChIKeyBSLGSPGRTINFDQ-UHFFFAOYSA-N
MW537.50 g/mol
LogP3.81
Rot. Bonds5

About 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine

4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 53257794) has the molecular formula C22H19F4N7O3S and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID53257794
Molecular FormulaC22H19F4N7O3S
Molecular Weight537.50 g/mol
Exact Mass537.12
IUPAC Name4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(c3ncc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C22H19F4N7O3S/c1-37(34,35)15-2-3-18(17(23)8-15)36-20-16-11-31-33(19(16)29-12-30-20)14-4-6-32(7-5-14)21-27-9-13(10-28-21)22(24,25)26/h2-3,8-12,14H,4-7H2,1H3
InChIKeyBSLGSPGRTINFDQ-UHFFFAOYSA-N
XLogP3.81
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine (CID 53257794) is 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine is CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(c3ncc(C(F)(F)F)cn3)CC2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is BSLGSPGRTINFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O3S/c1-37(34,35)15-2-3-18(17(23)8-15)36-20-16-11-31-33(19(16)29-12-30-20)14-4-6-32(7-5-14)21-27-9-13(10-28-21)22(24,25)26/h2-3,8-12,14H,4-7H2,1H3.
What are the key properties of 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine?
4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 537.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 53257794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).