2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

C28H26FN5O2 — CID 67008964

IUPAC2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CC(C(C)=O)C2)c2ncnn12
InChIInChI=1S/C28H26FN5O2/c1-3-6-26-24(13-19-10-9-18(14-25(19)29)23-8-5-4-7-20(23)15-30)27(36)33(28-31-16-32-34(26)28)22-11-21(12-22)17(2)35/h4-5,7-10,14,16,21-22H,3,6,11-13H2,1-2H3
InChIKeyYYSRBMVFPYYRIY-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.65
Rot. Bonds7

About 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 67008964) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
PubChem CID67008964
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CC(C(C)=O)C2)c2ncnn12
InChIInChI=1S/C28H26FN5O2/c1-3-6-26-24(13-19-10-9-18(14-25(19)29)23-8-5-4-7-20(23)15-30)27(36)33(28-31-16-32-34(26)28)22-11-21(12-22)17(2)35/h4-5,7-10,14,16,21-22H,3,6,11-13H2,1-2H3
InChIKeyYYSRBMVFPYYRIY-UHFFFAOYSA-N
XLogP4.65
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (CID 67008964) is 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CC(C(C)=O)C2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is YYSRBMVFPYYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-3-6-26-24(13-19-10-9-18(14-25(19)29)23-8-5-4-7-20(23)15-30)27(36)33(28-31-16-32-34(26)28)22-11-21(12-22)17(2)35/h4-5,7-10,14,16,21-22H,3,6,11-13H2,1-2H3.
What are the key properties of 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 483.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-acetylcyclobutyl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 67008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).