1-[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]cyclobutane-1-carbonitrile

C30H32FN5O3 — CID 90963565

About 1-[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]cyclobutane-1-carbonitrile

1-[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]cyclobutane-1-carbonitrile (PubChem CID 90963565) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[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]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[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]cyclobutane-1-carbonitrile
• PubChem CID: 90963565
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[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]cyclobutane-1-carbonitrile
• SMILES: Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C5(C#N)CCC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C30H32FN5O3/c1-19-16-33-28-34-26(35-36(28)17-19)14-22-25(37)15-30(39-27(22)38,21-5-2-3-6-21)12-9-20-7-8-23(24(31)13-20)29(18-32)10-4-11-29/h7-8,13,16-17,21-22H,2-6,9-12,14-15H2,1H3
• InChIKey: JLAPREHMLVDKST-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 110.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.75
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 1-[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]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[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]cyclobutane-1-carbonitrile (CID 90963565) is 1-[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]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[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]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[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]cyclobutane-1-carbonitrile is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C5(C#N)CCC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1.

What is the InChIKey of 1-[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]cyclobutane-1-carbonitrile?

The InChIKey is JLAPREHMLVDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-19-16-33-28-34-26(35-36(28)17-19)14-22-25(37)15-30(39-27(22)38,21-5-2-3-6-21)12-9-20-7-8-23(24(31)13-20)29(18-32)10-4-11-29/h7-8,13,16-17,21-22H,2-6,9-12,14-15H2,1H3.

What are the key properties of 1-[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]cyclobutane-1-carbonitrile?

1-[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]cyclobutane-1-carbonitrile has a molecular weight of 529.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]cyclobutane-1-carbonitrile is sourced from PubChem (CID 90963565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).