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

C29H28FN5O2 — CID 67010018

IUPAC2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-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)c2nc(C)nn12
InChIInChI=1S/C29H28FN5O2/c1-4-7-27-25(14-20-11-10-19(15-26(20)30)24-9-6-5-8-21(24)16-31)28(37)34(23-12-22(13-23)17(2)36)29-32-18(3)33-35(27)29/h5-6,8-11,15,22-23H,4,7,12-14H2,1-3H3
InChIKeySFIQKRZKSDOFPC-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.96
Rot. Bonds7

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

2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 67010018) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-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)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile
PubChem CID67010018
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-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)c2nc(C)nn12
InChIInChI=1S/C29H28FN5O2/c1-4-7-27-25(14-20-11-10-19(15-26(20)30)24-9-6-5-8-21(24)16-31)28(37)34(23-12-22(13-23)17(2)36)29-32-18(3)33-35(27)29/h5-6,8-11,15,22-23H,4,7,12-14H2,1-3H3
InChIKeySFIQKRZKSDOFPC-UHFFFAOYSA-N
XLogP4.96
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-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)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile (CID 67010018) is 2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-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)-2-methyl-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)-2-methyl-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)c2nc(C)nn12.
What is the InChIKey of 2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is SFIQKRZKSDOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-4-7-27-25(14-20-11-10-19(15-26(20)30)24-9-6-5-8-21(24)16-31)28(37)34(23-12-22(13-23)17(2)36)29-32-18(3)33-35(27)29/h5-6,8-11,15,22-23H,4,7,12-14H2,1-3H3.
What are the key properties of 2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile?
2-[4-[[4-(3-acetylcyclobutyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 497.57 g/mol, XLogP of 4.96, 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)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 67010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).