1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C28H25FN4O2 — CID 139465835

About 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 139465835) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 139465835
• Molecular Formula: C28H25FN4O2
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.20
• IUPAC Name: 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCCC1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2cnccn12
• InChI: InChI=1S/C28H25FN4O2/c1-2-6-26(34)32-15-4-3-9-24(32)28-31-27(25-18-30-14-16-33(25)28)21-10-12-23(13-11-21)35-19-20-7-5-8-22(29)17-20/h5,7-8,10-14,16-18,24H,3-4,9,15,19H2,1H3
• InChIKey: UANOKEHRBPWMEV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 139465835) is 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCCC1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2cnccn12.

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

The InChIKey is UANOKEHRBPWMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-2-6-26(34)32-15-4-3-9-24(32)28-31-27(25-18-30-14-16-33(25)28)21-10-12-23(13-11-21)35-19-20-7-5-8-22(29)17-20/h5,7-8,10-14,16-18,24H,3-4,9,15,19H2,1H3.

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

1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 468.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).