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

C30H32F3N8O2+ — CID 89389424

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

4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89389424) has the molecular formula C30H32F3N8O2+ and a molecular weight of 593.63 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]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-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 89389424
• Molecular Formula: C30H32F3N8O2+
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.26
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN1CC[C@@H](C(=O)N2CCC[C@@H](C3=C4C=NC=C[N+]4(N)C(c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)=N3)C2)C1
• InChI: InChI=1S/C30H31F3N8O2/c1-39-13-9-22(17-39)29(43)40-12-2-3-21(18-40)26-24-16-35-11-14-41(24,34)27(38-26)19-4-6-20(7-5-19)28(42)37-25-15-23(8-10-36-25)30(31,32)33/h4-8,10-11,14-16,21-22H,2-3,9,12-13,17-18,34H2,1H3/p+1/t21-,22-,41?/m1/s1
• InChIKey: AAVFPPSPKXFIIW-IPBGCOLNSA-O
• XLogP: 3.76
• TPSA: 116.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	3.76
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-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]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-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89389424) is 4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]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-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]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-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CC[C@@H](C(=O)N2CCC[C@@H](C3=C4C=NC=C[N+]4(N)C(c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)=N3)C2)C1.

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

The InChIKey is AAVFPPSPKXFIIW-IPBGCOLNSA-O. The full InChI is InChI=1S/C30H31F3N8O2/c1-39-13-9-22(17-39)29(43)40-12-2-3-21(18-40)26-24-16-35-11-14-41(24,34)27(38-26)19-4-6-20(7-5-19)28(42)37-25-15-23(8-10-36-25)30(31,32)33/h4-8,10-11,14-16,21-22H,2-3,9,12-13,17-18,34H2,1H3/p+1/t21-,22-,41?/m1/s1.

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

4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89389424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).