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

C28H26FN5O2 — CID 67008884

IUPAC2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12
InChIInChI=1S/C28H26FN5O2/c1-2-5-26-24(14-19-9-8-18(15-25(19)29)23-7-4-3-6-20(23)16-30)27(36)33(28-31-17-32-34(26)28)21-10-12-22(35)13-11-21/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3
InChIKeyYVAMCUOZTIGWME-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.80
Rot. Bonds6

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

2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008884) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008884
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12
InChIInChI=1S/C28H26FN5O2/c1-2-5-26-24(14-19-9-8-18(15-25(19)29)23-7-4-3-6-20(23)16-30)27(36)33(28-31-17-32-34(26)28)21-10-12-22(35)13-11-21/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3
InChIKeyYVAMCUOZTIGWME-UHFFFAOYSA-N
XLogP4.80
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008884) is 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12.
What is the InChIKey of 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is YVAMCUOZTIGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-2-5-26-24(14-19-9-8-18(15-25(19)29)23-7-4-3-6-20(23)16-30)27(36)33(28-31-17-32-34(26)28)21-10-12-22(35)13-11-21/h3-4,6-9,15,17,21H,2,5,10-14H2,1H3.
What are the key properties of 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 483.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).