4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine

C25H24F2N4O3S — CID 118664762

IUPAC4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCOCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O3S/c1-35(32,33)22-4-2-3-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-5-7-21(8-6-18)25(26,27)17-30-9-11-34-12-10-30/h2-8,13-16H,9-12,17H2,1H3
InChIKeyBYCYWRYCNBWNRC-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.89
Rot. Bonds6

About 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine

4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine (PubChem CID 118664762) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine
PubChem CID118664762
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCOCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O3S/c1-35(32,33)22-4-2-3-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-5-7-21(8-6-18)25(26,27)17-30-9-11-34-12-10-30/h2-8,13-16H,9-12,17H2,1H3
InChIKeyBYCYWRYCNBWNRC-UHFFFAOYSA-N
XLogP3.89
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine?
The IUPAC name of 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine (CID 118664762) is 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine.
What is the SMILES notation for 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine?
The canonical SMILES for 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCOCC5)cc4)cnc23)c1.
What is the InChIKey of 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine?
The InChIKey is BYCYWRYCNBWNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-35(32,33)22-4-2-3-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-5-7-21(8-6-18)25(26,27)17-30-9-11-34-12-10-30/h2-8,13-16H,9-12,17H2,1H3.
What are the key properties of 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine?
4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine has a molecular weight of 498.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine is sourced from PubChem (CID 118664762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).