2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

C32H38FN5O3 — CID 54726481

About 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (PubChem CID 54726481) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
• PubChem CID: 54726481
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
• SMILES: CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23,39H,5-10,13-14,17-18H2,1-4H3
• InChIKey: WPYAWZXOAVVWRH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 113.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?

The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (CID 54726481) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?

The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.

What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?

The InChIKey is WPYAWZXOAVVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23,39H,5-10,13-14,17-18H2,1-4H3.

What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile has a molecular weight of 559.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is sourced from PubChem (CID 54726481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).