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

C29H27FN4O3 — CID 135337654

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

1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337654) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 135337654
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)n23)C1
• InChI: InChI=1S/C29H27FN4O3/c1-4-7-26(35)33-15-6-8-21(18-33)29-32-28(23-17-31-16-19(2)34(23)29)20-11-13-22(14-12-20)37-25-10-5-9-24(36-3)27(25)30/h5,9-14,16-17,21H,6,8,15,18H2,1-3H3
• InChIKey: CTBQFTLEGVRJKG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 68.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337654) is 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)n23)C1.

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

The InChIKey is CTBQFTLEGVRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-4-7-26(35)33-15-6-8-21(18-33)29-32-28(23-17-31-16-19(2)34(23)29)20-11-13-22(14-12-20)37-25-10-5-9-24(36-3)27(25)30/h5,9-14,16-17,21H,6,8,15,18H2,1-3H3.

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

1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 498.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).