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-fluorophenyl]propanenitrile

C28H30FN5O3 — CID 90783738

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-fluorophenyl]propanenitrile

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-fluorophenyl]propanenitrile (PubChem CID 90783738) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 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-fluorophenyl]propanenitrile.

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-fluorophenyl]propanenitrile
• PubChem CID: 90783738
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• 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-fluorophenyl]propanenitrile
• SMILES: Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C28H30FN5O3/c1-17-15-31-27-32-25(33-34(27)16-17)12-22-24(35)13-28(37-26(22)36,20-5-3-4-6-20)10-9-19-7-8-21(18(2)14-30)23(29)11-19/h7-8,11,15-16,18,20,22H,3-6,9-10,12-13H2,1-2H3
• InChIKey: AGOOZNHJALBCMM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 110.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-fluorophenyl]propanenitrile?

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-fluorophenyl]propanenitrile (CID 90783738) 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-fluorophenyl]propanenitrile.

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-fluorophenyl]propanenitrile?

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-fluorophenyl]propanenitrile is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)C#N)c(F)c4)(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-fluorophenyl]propanenitrile?

The InChIKey is AGOOZNHJALBCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-17-15-31-27-32-25(33-34(27)16-17)12-22-24(35)13-28(37-26(22)36,20-5-3-4-6-20)10-9-19-7-8-21(18(2)14-30)23(29)11-19/h7-8,11,15-16,18,20,22H,3-6,9-10,12-13H2,1-2H3.

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-fluorophenyl]propanenitrile?

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-fluorophenyl]propanenitrile has a molecular weight of 503.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-fluorophenyl]propanenitrile is sourced from PubChem (CID 90783738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).