2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C27H27F3N6O2 — CID 168822239

About 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168822239) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 168822239
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: Cc1cc(Nc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)CC1CC(C)C1
• InChI: InChI=1S/C27H27F3N6O2/c1-15-9-17(10-15)12-19(37)13-34-26(38)20-4-3-18(11-16(20)2)35-24-25-33-14-22(36(25)8-7-32-24)21-5-6-31-23(21)27(28,29)30/h3-5,7-8,11,14-15,17H,6,9-10,12-13H2,1-2H3,(H,32,35)(H,34,38)
• InChIKey: OEEXEGQEQSIIPY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 100.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168822239) is 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is Cc1cc(Nc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)CC1CC(C)C1.

What is the InChIKey of 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is OEEXEGQEQSIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-15-9-17(10-15)12-19(37)13-34-26(38)20-4-3-18(11-16(20)2)35-24-25-33-14-22(36(25)8-7-32-24)21-5-6-31-23(21)27(28,29)30/h3-5,7-8,11,14-15,17H,6,9-10,12-13H2,1-2H3,(H,32,35)(H,34,38).

What are the key properties of 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 524.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168822239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).