2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile

C29H32FN5O4 — CID 91081309

About 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile (PubChem CID 91081309) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile
• PubChem CID: 91081309
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile
• SMILES: Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4O)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C29H32FN5O4/c1-17-14-32-27-33-23(34-35(27)15-17)12-20-22(36)13-29(39-26(20)38,19-6-4-5-7-19)11-10-18-8-9-21(24(30)25(18)37)28(2,3)16-31/h8-9,14-15,19-20,37H,4-7,10-13H2,1-3H3
• InChIKey: FETFMNUWAHLTFO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile (CID 91081309) is 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4O)(C4CCCC4)OC3=O)nn2c1.

What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile?

The InChIKey is FETFMNUWAHLTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17-14-32-27-33-23(34-35(27)15-17)12-20-22(36)13-29(39-26(20)38,19-6-4-5-7-19)11-10-18-8-9-21(24(30)25(18)37)28(2,3)16-31/h8-9,14-15,19-20,37H,4-7,10-13H2,1-3H3.

What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile?

2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile has a molecular weight of 533.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluoro-3-hydroxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 91081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).