1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C31H29FN4O3 — CID 139465846

About 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 139465846) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 139465846
• Molecular Formula: C31H29FN4O3
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C3CC3)nccn12
• InChI: InChI=1S/C31H29FN4O3/c1-3-7-26(37)35-18-5-4-8-23(35)31-34-29(30-28(20-11-12-20)33-17-19-36(30)31)21-13-15-22(16-14-21)39-25-10-6-9-24(38-2)27(25)32/h6,9-10,13-17,19-20,23H,4-5,8,11-12,18H2,1-2H3
• InChIKey: RGPWUXXVCRCEJP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 68.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	6.29
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-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 139465846) is 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C3CC3)nccn12.

What is the InChIKey of 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is RGPWUXXVCRCEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-3-7-26(37)35-18-5-4-8-23(35)31-34-29(30-28(20-11-12-20)33-17-19-36(30)31)21-13-15-22(16-14-21)39-25-10-6-9-24(38-2)27(25)32/h6,9-10,13-17,19-20,23H,4-5,8,11-12,18H2,1-2H3.

What are the key properties of 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 524.60 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).