2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide

C27H30F3N7O — CID 157025319

About 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide

2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide (PubChem CID 157025319) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide
• PubChem CID: 157025319
• Molecular Formula: C27H30F3N7O
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC=C(C)C)nc4C(F)(F)F)cnc23)cc1CC
• InChI: InChI=1S/C27H30F3N7O/c1-5-10-32-26(38)20-8-7-19(14-18(20)6-2)34-24-25-33-15-22(37(25)13-11-31-24)21-16-36(12-9-17(3)4)35-23(21)27(28,29)30/h7-9,11,13-16H,5-6,10,12H2,1-4H3,(H,31,34)(H,32,38)
• InChIKey: XLHPTMONLXATGF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 89.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide?

The IUPAC name of 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide (CID 157025319) is 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide.

What is the SMILES notation for 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide?

The canonical SMILES for 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide is CCCNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC=C(C)C)nc4C(F)(F)F)cnc23)cc1CC.

What is the InChIKey of 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide?

The InChIKey is XLHPTMONLXATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-5-10-32-26(38)20-8-7-19(14-18(20)6-2)34-24-25-33-15-22(37(25)13-11-31-24)21-16-36(12-9-17(3)4)35-23(21)27(28,29)30/h7-9,11,13-16H,5-6,10,12H2,1-4H3,(H,31,34)(H,32,38).

What are the key properties of 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide?

2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide has a molecular weight of 525.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide is sourced from PubChem (CID 157025319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).