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

C26H25F3N7O4+ — CID 89389161

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

4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89389161) has the molecular formula C26H25F3N7O4+ and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)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-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 89389161
• Molecular Formula: C26H25F3N7O4+
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.19
• IUPAC Name: 4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCC(=O)N1CCO[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)C1
• InChI: InChI=1S/C26H24F3N7O4/c1-39-15-22(37)35-9-11-40-20(14-35)23-19-13-31-8-10-36(19,30)24(34-23)16-2-4-17(5-3-16)25(38)33-21-12-18(6-7-32-21)26(27,28)29/h2-8,10,12-13,20H,9,11,14-15,30H2,1H3/p+1/t20-,36?/m1/s1
• InChIKey: FIYLOSQJEFKSMM-CTGAYHRJSA-O
• XLogP: 2.44
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	2.44
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-[(2R)-4-(2-methoxyacetyl)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-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89389161) is 4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)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-[(2R)-4-(2-methoxyacetyl)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-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC(=O)N1CCO[C@@H](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-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is FIYLOSQJEFKSMM-CTGAYHRJSA-O. The full InChI is InChI=1S/C26H24F3N7O4/c1-39-15-22(37)35-9-11-40-20(14-35)23-19-13-31-8-10-36(19,30)24(34-23)16-2-4-17(5-3-16)25(38)33-21-12-18(6-7-32-21)26(27,28)29/h2-8,10,12-13,20H,9,11,14-15,30H2,1H3/p+1/t20-,36?/m1/s1.

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

4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 556.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89389161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).