1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C29H25F2N5O2 — CID 158965056

About 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 158965056) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 158965056
• Molecular Formula: C29H25F2N5O2
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1
• InChI: InChI=1S/C29H25F2N5O2/c1-3-4-26(38)35-13-10-21(18-35)28-34-27(24-17-32-12-14-36(24)28)20-7-5-19(6-8-20)25(37)16-23-15-22(9-11-33-23)29(2,30)31/h5-9,11-12,14-15,17,21H,10,13,16,18H2,1-2H3/t21-/m1/s1
• InChIKey: OFGZTGGDULRXNW-OAQYLSRUSA-N
• XLogP: 4.67
• TPSA: 80.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.67
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-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 158965056) is 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1.

What is the InChIKey of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is OFGZTGGDULRXNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-3-4-26(38)35-13-10-21(18-35)28-34-27(24-17-32-12-14-36(24)28)20-7-5-19(6-8-20)25(37)16-23-15-22(9-11-33-23)29(2,30)31/h5-9,11-12,14-15,17,21H,10,13,16,18H2,1-2H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 513.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 158965056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).