2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide

C21H20F6N6O2 — CID 138561669

About 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide

2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide (PubChem CID 138561669) has the molecular formula C21H20F6N6O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide
• PubChem CID: 138561669
• Molecular Formula: C21H20F6N6O2
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide
• SMILES: Cc1ccc(C(O)(C(=O)NC2(C)CNC2)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C21H20F6N6O2/c1-10-3-4-11(19(35,21(25,26)27)17(34)32-18(2)8-29-9-18)5-12(10)13-6-30-16-15(28)31-14(7-33(13)16)20(22,23)24/h3-7,29,35H,8-9H2,1-2H3,(H2,28,31)(H,32,34)
• InChIKey: MWSSHGZSOYDQFI-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 117.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide?

The IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide (CID 138561669) is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide.

What is the SMILES notation for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide?

The canonical SMILES for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide is Cc1ccc(C(O)(C(=O)NC2(C)CNC2)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.

What is the InChIKey of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide?

The InChIKey is MWSSHGZSOYDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O2/c1-10-3-4-11(19(35,21(25,26)27)17(34)32-18(2)8-29-9-18)5-12(10)13-6-30-16-15(28)31-14(7-33(13)16)20(22,23)24/h3-7,29,35H,8-9H2,1-2H3,(H2,28,31)(H,32,34).

What are the key properties of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide?

2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide has a molecular weight of 502.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxy-N-(3-methylazetidin-3-yl)propanamide is sourced from PubChem (CID 138561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).