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

C30H35F3N8O5 — CID 175356416

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid (PubChem CID 175356416) has the molecular formula C30H35F3N8O5 and a molecular weight of 644.66 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid
• PubChem CID: 175356416
• Molecular Formula: C30H35F3N8O5
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.27
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC5CCC(=O)C5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN.O=CO
• InChI: InChI=1S/C29H33F3N8O3.CH2O2/c1-2-19-14-20(4-6-22(19)28(42)35-9-12-43-11-7-33)37-26-27-36-15-24(40(27)10-8-34-26)23-17-39(38-25(23)29(30,31)32)16-18-3-5-21(41)13-18;2-1-3/h4,6,8,10,14-15,17-18H,2-3,5,7,9,11-13,16,33H2,1H3,(H,34,37)(H,35,42);1H,(H,2,3)
• InChIKey: GJVKGLHSXHVZAY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 178.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid (CID 175356416) is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid.

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

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid is CCc1cc(Nc2nccn3c(-c4cn(CC5CCC(=O)C5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN.O=CO.

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

The InChIKey is GJVKGLHSXHVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3.CH2O2/c1-2-19-14-20(4-6-22(19)28(42)35-9-12-43-11-7-33)37-26-27-36-15-24(40(27)10-8-34-26)23-17-39(38-25(23)29(30,31)32)16-18-3-5-21(41)13-18;2-1-3/h4,6,8,10,14-15,17-18H,2-3,5,7,9,11-13,16,33H2,1H3,(H,34,37)(H,35,42);1H,(H,2,3).

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid has a molecular weight of 644.66 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-[(3-oxocyclopentyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid is sourced from PubChem (CID 175356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).