6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C25H24F2N4O2S — CID 118664818

IUPAC6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30/h4-10,13-16H,2-3,11-12,17H2,1H3
InChIKeyCEOUOZNQRUWFKJ-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.65
Rot. Bonds6

About 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 118664818) has the molecular formula C25H24F2N4O2S and a molecular weight of 482.56 g/mol. Its IUPAC name is 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID118664818
Molecular FormulaC25H24F2N4O2S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30/h4-10,13-16H,2-3,11-12,17H2,1H3
InChIKeyCEOUOZNQRUWFKJ-UHFFFAOYSA-N
XLogP4.65
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 118664818) is 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CEOUOZNQRUWFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30/h4-10,13-16H,2-3,11-12,17H2,1H3.
What are the key properties of 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 482.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).