1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C31H29FN4O4 — CID 139465888

About 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 139465888) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 139465888
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC4CCC4)n23)C1
• InChI: InChI=1S/C31H29FN4O4/c1-3-6-27(37)35-16-15-21(19-35)31-34-30(24-17-33-18-28(36(24)31)40-22-7-4-8-22)20-11-13-23(14-12-20)39-26-10-5-9-25(38-2)29(26)32/h5,9-14,17-18,21-22H,4,7-8,15-16,19H2,1-2H3
• InChIKey: OCUKDSIUMGTVDB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 139465888) is 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC4CCC4)n23)C1.

What is the InChIKey of 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is OCUKDSIUMGTVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-3-6-27(37)35-16-15-21(19-35)31-34-30(24-17-33-18-28(36(24)31)40-22-7-4-8-22)20-11-13-23(14-12-20)39-26-10-5-9-25(38-2)29(26)32/h5,9-14,17-18,21-22H,4,7-8,15-16,19H2,1-2H3.

What are the key properties of 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 540.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).