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-methoxyphenyl]-2-methylpropanenitrile

C30H34FN5O4 — CID 91011075

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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 91011075) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile
• PubChem CID: 91011075
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• 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-methoxyphenyl]-2-methylpropanenitrile
• SMILES: COc1c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc(C(C)(C)C#N)c1F
• InChI: InChI=1S/C30H34FN5O4/c1-18-15-33-28-34-24(35-36(28)16-18)13-21-23(37)14-30(40-27(21)38,20-7-5-6-8-20)12-11-19-9-10-22(29(2,3)17-32)25(31)26(19)39-4/h9-10,15-16,20-21H,5-8,11-14H2,1-4H3
• InChIKey: ICUPHVGTIDNZQF-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 119.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile (CID 91011075) 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-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile is COc1c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)ccc(C(C)(C)C#N)c1F.

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-methoxyphenyl]-2-methylpropanenitrile?

The InChIKey is ICUPHVGTIDNZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-18-15-33-28-34-24(35-36(28)16-18)13-21-23(37)14-30(40-27(21)38,20-7-5-6-8-20)12-11-19-9-10-22(29(2,3)17-32)25(31)26(19)39-4/h9-10,15-16,20-21H,5-8,11-14H2,1-4H3.

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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 547.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 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-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 91011075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).