5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine

C25H33F3N6O2 — CID 169110583

About 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine

5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine (PubChem CID 169110583) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine.

Molecular Properties

• Compound Name: 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine
• PubChem CID: 169110583
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine
• SMILES: CC.CNC.Cc1nc2ccc(CN3CCN(c4ccc(C=O)nc4F)CC3)c(C(F)F)c2[nH]c1=O
• InChI: InChI=1S/C21H20F3N5O2.C2H7N.C2H6/c1-12-21(31)27-18-15(25-12)4-2-13(17(18)19(22)23)10-28-6-8-29(9-7-28)16-5-3-14(11-30)26-20(16)24;1-3-2;1-2/h2-5,11,19H,6-10H2,1H3,(H,27,31);3H,1-2H3;1-2H3
• InChIKey: VSSOLCXTWRRQPX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine?

The IUPAC name of 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine (CID 169110583) is 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine.

What is the SMILES notation for 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine?

The canonical SMILES for 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine is CC.CNC.Cc1nc2ccc(CN3CCN(c4ccc(C=O)nc4F)CC3)c(C(F)F)c2[nH]c1=O.

What is the InChIKey of 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine?

The InChIKey is VSSOLCXTWRRQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2.C2H7N.C2H6/c1-12-21(31)27-18-15(25-12)4-2-13(17(18)19(22)23)10-28-6-8-29(9-7-28)16-5-3-14(11-30)26-20(16)24;1-3-2;1-2/h2-5,11,19H,6-10H2,1H3,(H,27,31);3H,1-2H3;1-2H3.

What are the key properties of 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine?

5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine has a molecular weight of 506.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-(difluoromethyl)-2-methyl-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-6-fluoropyridine-2-carbaldehyde;ethane;N-methylmethanamine is sourced from PubChem (CID 169110583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).