4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H27F3N7O3+ — CID 90311609

About 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311609) has the molecular formula C26H27F3N7O3+ and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90311609
• Molecular Formula: C26H27F3N7O3+
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCCN1CCOC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)C1
• InChI: InChI=1S/C26H26F3N7O3/c1-38-12-9-35-10-13-39-21(16-35)23-20-15-31-8-11-36(20,30)24(34-23)17-2-4-18(5-3-17)25(37)33-22-14-19(6-7-32-22)26(27,28)29/h2-8,11,14-15,21H,9-10,12-13,16,30H2,1H3/p+1
• InChIKey: ARDKDPRPMCUWQG-UHFFFAOYSA-O
• XLogP: 2.92
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311609) is 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCN1CCOC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)C1.

What is the InChIKey of 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is ARDKDPRPMCUWQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26F3N7O3/c1-38-12-9-35-10-13-39-21(16-35)23-20-15-31-8-11-36(20,30)24(34-23)17-2-4-18(5-3-17)25(37)33-22-14-19(6-7-32-22)26(27,28)29/h2-8,11,14-15,21H,9-10,12-13,16,30H2,1H3/p+1.

What are the key properties of 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 542.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).