6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C31H35FN6O5 — CID 58533445

IUPAC6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2F)c(=O)n(C2CC(OCC(C)(C)O)C2)c2ncnn12
InChIInChI=1S/C31H35FN6O5/c1-4-7-26-24(28(39)37(29-33-17-34-38(26)29)20-14-21(15-20)42-16-31(2,3)41)12-19-11-10-18(13-25(19)32)22-8-5-6-9-23(22)27-35-30(40)43-36-27/h5-6,8-11,13,17,20-21,30,40-41H,4,7,12,14-16H2,1-3H3,(H,35,36)
InChIKeyJPPLXLMEWCYZIL-UHFFFAOYSA-N
MW590.66 g/mol
LogP3.29
Rot. Bonds10

About 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 58533445) has the molecular formula C31H35FN6O5 and a molecular weight of 590.66 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID58533445
Molecular FormulaC31H35FN6O5
Molecular Weight590.66 g/mol
Exact Mass590.27
IUPAC Name6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2F)c(=O)n(C2CC(OCC(C)(C)O)C2)c2ncnn12
InChIInChI=1S/C31H35FN6O5/c1-4-7-26-24(28(39)37(29-33-17-34-38(26)29)20-14-21(15-20)42-16-31(2,3)41)12-19-11-10-18(13-25(19)32)22-8-5-6-9-23(22)27-35-30(40)43-36-27/h5-6,8-11,13,17,20-21,30,40-41H,4,7,12,14-16H2,1-3H3,(H,35,36)
InChIKeyJPPLXLMEWCYZIL-UHFFFAOYSA-N
XLogP3.29
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 58533445) is 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2F)c(=O)n(C2CC(OCC(C)(C)O)C2)c2ncnn12.
What is the InChIKey of 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is JPPLXLMEWCYZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O5/c1-4-7-26-24(28(39)37(29-33-17-34-38(26)29)20-14-21(15-20)42-16-31(2,3)41)12-19-11-10-18(13-25(19)32)22-8-5-6-9-23(22)27-35-30(40)43-36-27/h5-6,8-11,13,17,20-21,30,40-41H,4,7,12,14-16H2,1-3H3,(H,35,36).
What are the key properties of 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 590.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 58533445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).