N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

C23H26BrF3N6O3 — CID 175469552

About N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 175469552) has the molecular formula C23H26BrF3N6O3 and a molecular weight of 571.40 g/mol. Its IUPAC name is N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175469552
• Molecular Formula: C23H26BrF3N6O3
• Molecular Weight: 571.40 g/mol
• Exact Mass: 570.12
• IUPAC Name: N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(Br)cn(C)c2=O)ccc1N1CCN(C2CCOC2)CC1C(F)(F)F
• InChI: InChI=1S/C23H26BrF3N6O3/c1-3-20(34)29-16-10-14(28-21-22(35)31(2)12-19(24)30-21)4-5-17(16)33-8-7-32(15-6-9-36-13-15)11-18(33)23(25,26)27/h3-5,10,12,15,18H,1,6-9,11,13H2,2H3,(H,28,30)(H,29,34)
• InChIKey: XVYGLKCOPWODMU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.40
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 175469552) is N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(Br)cn(C)c2=O)ccc1N1CCN(C2CCOC2)CC1C(F)(F)F.

What is the InChIKey of N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is XVYGLKCOPWODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N6O3/c1-3-20(34)29-16-10-14(28-21-22(35)31(2)12-19(24)30-21)4-5-17(16)33-8-7-32(15-6-9-36-13-15)11-18(33)23(25,26)27/h3-5,10,12,15,18H,1,6-9,11,13H2,2H3,(H,28,30)(H,29,34).

What are the key properties of N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 571.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-2-[4-(oxolan-3-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175469552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).