3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

C28H24FN5O4 — CID 135338251

About 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (PubChem CID 135338251) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
• PubChem CID: 135338251
• Molecular Formula: C28H24FN5O4
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.18
• IUPAC Name: 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
• SMILES: CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C(N)=O)nccn23)C1
• InChI: InChI=1S/C28H24FN5O4/c1-3-5-22(35)33-14-12-18(16-33)28-32-24(26-25(27(30)36)31-13-15-34(26)28)17-8-10-19(11-9-17)38-21-7-4-6-20(37-2)23(21)29/h4,6-11,13,15,18H,12,14,16H2,1-2H3,(H2,30,36)/t18-/m1/s1
• InChIKey: HGNZFINAVNJVON-GOSISDBHSA-N
• XLogP: 3.77
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
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 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The IUPAC name of 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (CID 135338251) is 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.

What is the SMILES notation for 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The canonical SMILES for 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C(N)=O)nccn23)C1.

What is the InChIKey of 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The InChIKey is HGNZFINAVNJVON-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-3-5-22(35)33-14-12-18(16-33)28-32-24(26-25(27(30)36)31-13-15-34(26)28)17-8-10-19(11-9-17)38-21-7-4-6-20(37-2)23(21)29/h4,6-11,13,15,18H,12,14,16H2,1-2H3,(H2,30,36)/t18-/m1/s1.

What are the key properties of 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide has a molecular weight of 513.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is sourced from PubChem (CID 135338251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).