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

C30H28F3N8O+ — CID 89387257

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

4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89387257) has the molecular formula C30H28F3N8O+ and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 89387257
• Molecular Formula: C30H28F3N8O+
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.23
• IUPAC Name: 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: N[N+]12C=CN=CC1=C(C1CCCN(Cc3ccncc3)C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
• InChI: InChI=1S/C30H27F3N8O/c31-30(32,33)24-9-12-37-26(16-24)38-29(42)22-5-3-21(4-6-22)28-39-27(25-17-36-13-15-41(25,28)34)23-2-1-14-40(19-23)18-20-7-10-35-11-8-20/h3-13,15-17,23H,1-2,14,18-19,34H2/p+1
• InChIKey: FGKUWTQCHFGOJB-UHFFFAOYSA-O
• XLogP: 4.88
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89387257) is 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-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-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N[N+]12C=CN=CC1=C(C1CCCN(Cc3ccncc3)C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.

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

The InChIKey is FGKUWTQCHFGOJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27F3N8O/c31-30(32,33)24-9-12-37-26(16-24)38-29(42)22-5-3-21(4-6-22)28-39-27(25-17-36-13-15-41(25,28)34)23-2-1-14-40(19-23)18-20-7-10-35-11-8-20/h3-13,15-17,23H,1-2,14,18-19,34H2/p+1.

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

4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 573.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).