4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C₂₉H₂₉F₃N₈O₂ — CID 123858999

About 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123858999) has the molecular formula C₂₉H₂₉F₃N₈O₂ and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 123858999
• Molecular Formula: C₂₉H₂₉F₃N₈O₂
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCn1ncc(CO)c1CCCCc1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C29H29F3N8O2/c1-2-40-22(20(17-41)16-36-40)5-3-4-6-24-38-25(26-27(33)35-13-14-39(24)26)18-7-9-19(10-8-18)28(42)37-23-15-21(11-12-34-23)29(30,31)32/h7-16,41H,2-6,17H2,1H3,(H2,33,35)(H,34,37,42)
• InChIKey: IDTWIJLIHNVOQJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 136.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123858999) is 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCn1ncc(CO)c1CCCCc1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is IDTWIJLIHNVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-2-40-22(20(17-41)16-36-40)5-3-4-6-24-38-25(26-27(33)35-13-14-39(24)26)18-7-9-19(10-8-18)28(42)37-23-15-21(11-12-34-23)29(30,31)32/h7-16,41H,2-6,17H2,1H3,(H2,33,35)(H,34,37,42).

What are the key properties of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123858999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123858999 — identifiers, structure, computed properties (public domain)

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