3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C17H18F2N6O2 — CID 137018681

IUPAC3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1
InChIInChI=1S/C17H18F2N6O2/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9/h5,8-10,20H,1-4,6-7H2,(H,22,26)
InChIKeyBEWDXHBBMGJNJM-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.05
Rot. Bonds3

About 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018681) has the molecular formula C17H18F2N6O2 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018681
Molecular FormulaC17H18F2N6O2
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1
InChIInChI=1S/C17H18F2N6O2/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9/h5,8-10,20H,1-4,6-7H2,(H,22,26)
InChIKeyBEWDXHBBMGJNJM-UHFFFAOYSA-N
XLogP2.05
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018681) is 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1.
What is the InChIKey of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is BEWDXHBBMGJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9/h5,8-10,20H,1-4,6-7H2,(H,22,26).
What are the key properties of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 376.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).