N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid

C22H23F3N8O3 — CID 175356411

About N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid

N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid (PubChem CID 175356411) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid
• PubChem CID: 175356411
• Molecular Formula: C22H23F3N8O3
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCN.O=CO
• InChI: InChI=1S/C21H21F3N8O.CH2O2/c1-2-12-9-13(3-4-14(12)20(33)27-6-5-25)30-18-19-28-11-16(32(19)8-7-26-18)15-10-29-31-17(15)21(22,23)24;2-1-3/h3-4,7-11H,2,5-6,25H2,1H3,(H,26,30)(H,27,33)(H,29,31);1H,(H,2,3)
• InChIKey: XPTMEGZVNCDOOC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 163.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid?

The IUPAC name of N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid (CID 175356411) is N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid.

What is the SMILES notation for N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid?

The canonical SMILES for N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCN.O=CO.

What is the InChIKey of N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid?

The InChIKey is XPTMEGZVNCDOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O.CH2O2/c1-2-12-9-13(3-4-14(12)20(33)27-6-5-25)30-18-19-28-11-16(32(19)8-7-26-18)15-10-29-31-17(15)21(22,23)24;2-1-3/h3-4,7-11H,2,5-6,25H2,1H3,(H,26,30)(H,27,33)(H,29,31);1H,(H,2,3).

What are the key properties of N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid?

N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid has a molecular weight of 504.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid is sourced from PubChem (CID 175356411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).