[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate

C24H25F3N6O4S — CID 59471714

About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate (PubChem CID 59471714) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate.

Molecular Properties

• Compound Name: [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate
• PubChem CID: 59471714
• Molecular Formula: C24H25F3N6O4S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.16
• IUPAC Name: [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)c(OC(F)(F)F)c2)cnc1N
• InChI: InChI=1S/C24H25F3N6O4S/c1-13(2)38(34,35)19-9-8-16(10-18(19)37-24(25,26)27)17-12-32-21(28)20(33-17)23(30)36-22(29)15-6-4-14(5-7-15)11-31-3/h4-10,12-13,29-31H,11H2,1-3H3,(H2,28,32)/b29-22+,30-23-
• InChIKey: ZANKASMBOVOVHJ-IOSIPWKZSA-N
• XLogP: 3.89
• TPSA: 164.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate?

The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate (CID 59471714) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate.

What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate?

The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)(=O)C(C)C)c(OC(F)(F)F)c2)cnc1N.

What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate?

The InChIKey is ZANKASMBOVOVHJ-IOSIPWKZSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-13(2)38(34,35)19-9-8-16(10-18(19)37-24(25,26)27)17-12-32-21(28)20(33-17)23(30)36-22(29)15-6-4-14(5-7-15)11-31-3/h4-10,12-13,29-31H,11H2,1-3H3,(H2,28,32)/b29-22+,30-23-.

What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate?

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate has a molecular weight of 550.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-propan-2-ylsulfonyl-3-(trifluoromethoxy)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59471714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).