2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone

C₃₀H₂₈FN₃O₃ — CID 118590991

About 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone

2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone (PubChem CID 118590991) has the molecular formula C₃₀H₂₈FN₃O₃ and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone
• PubChem CID: 118590991
• Molecular Formula: C₃₀H₂₈FN₃O₃
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.21
• IUPAC Name: 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone
• SMILES: Nc1cnc(-c2ccc(C3CCC3)c(OCCc3ccc(C(O)C(=O)c4ccccc4)cc3)c2F)cn1
• InChI: InChI=1S/C30H28FN3O3/c31-27-24(25-17-34-26(32)18-33-25)14-13-23(20-7-4-8-20)30(27)37-16-15-19-9-11-22(12-10-19)29(36)28(35)21-5-2-1-3-6-21/h1-3,5-6,9-14,17-18,20,29,36H,4,7-8,15-16H2,(H2,32,34)
• InChIKey: SJNADIWMTZQZJS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone?

The IUPAC name of 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone (CID 118590991) is 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone.

What is the SMILES notation for 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone?

The canonical SMILES for 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone is Nc1cnc(-c2ccc(C3CCC3)c(OCCc3ccc(C(O)C(=O)c4ccccc4)cc3)c2F)cn1.

What is the InChIKey of 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone?

The InChIKey is SJNADIWMTZQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c31-27-24(25-17-34-26(32)18-33-25)14-13-23(20-7-4-8-20)30(27)37-16-15-19-9-11-22(12-10-19)29(36)28(35)21-5-2-1-3-6-21/h1-3,5-6,9-14,17-18,20,29,36H,4,7-8,15-16H2,(H2,32,34).

What are the key properties of 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone?

2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone has a molecular weight of 497.57 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]ethyl]phenyl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 118590991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118590991 — identifiers, structure, computed properties (public domain)

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