IPGSBOAMOORPHZ-GOSISDBHSA-N

C₂₉H₂₄F₄N₆O₃ — CID 135337841

About IPGSBOAMOORPHZ-GOSISDBHSA-N

IPGSBOAMOORPHZ-GOSISDBHSA-N (PubChem CID 135337841) has the molecular formula C₂₉H₂₄F₄N₆O₃ and a molecular weight of 580.54 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: IPGSBOAMOORPHZ-GOSISDBHSA-N
• PubChem CID: 135337841
• Molecular Formula: C₂₉H₂₄F₄N₆O₃
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
• InChI: InChI=1S/C29H24F4N6O3/c1-3-5-24(40)38-11-9-18(16-38)27-37-26(22-14-34-15-25(39(22)27)42-4-2)20-7-6-17(12-21(20)30)28(41)36-23-13-19(8-10-35-23)29(31,32)33/h6-8,10,12-15,18H,4,9,11,16H2,1-2H3,(H,35,36,41)/t18-/m1/s1
• InChIKey: IPGSBOAMOORPHZ-GOSISDBHSA-N
• XLogP: 4.94
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	4.94
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 IPGSBOAMOORPHZ-GOSISDBHSA-N?

The IUPAC name of IPGSBOAMOORPHZ-GOSISDBHSA-N (CID 135337841) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for IPGSBOAMOORPHZ-GOSISDBHSA-N?

The canonical SMILES for IPGSBOAMOORPHZ-GOSISDBHSA-N is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.

What is the InChIKey of IPGSBOAMOORPHZ-GOSISDBHSA-N?

The InChIKey is IPGSBOAMOORPHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-3-5-24(40)38-11-9-18(16-38)27-37-26(22-14-34-15-25(39(22)27)42-4-2)20-7-6-17(12-21(20)30)28(41)36-23-13-19(8-10-35-23)29(31,32)33/h6-8,10,12-15,18H,4,9,11,16H2,1-2H3,(H,35,36,41)/t18-/m1/s1.

What are the key properties of IPGSBOAMOORPHZ-GOSISDBHSA-N?

IPGSBOAMOORPHZ-GOSISDBHSA-N has a molecular weight of 580.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IPGSBOAMOORPHZ-GOSISDBHSA-N is sourced from PubChem (CID 135337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135337841 — identifiers, structure, computed properties (public domain)

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