1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone

C24H25F3N3O6PS — CID 157296566

About 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone

1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 157296566) has the molecular formula C24H25F3N3O6PS and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
• PubChem CID: 157296566
• Molecular Formula: C24H25F3N3O6PS
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.12
• IUPAC Name: 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
• SMILES: CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC
• InChI: InChI=1S/C24H25F3N3O6PS/c1-3-35-37(32,36-4-2)15-38(33,34)19-11-5-16(6-12-19)13-21(31)22-23(28)29-14-20(30-22)17-7-9-18(10-8-17)24(25,26)27/h5-12,14H,3-4,13,15H2,1-2H3,(H2,28,29)
• InChIKey: RISWEBCBSGURAL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone?

The IUPAC name of 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 157296566) is 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone?

The canonical SMILES for 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone is CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC.

What is the InChIKey of 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone?

The InChIKey is RISWEBCBSGURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N3O6PS/c1-3-35-37(32,36-4-2)15-38(33,34)19-11-5-16(6-12-19)13-21(31)22-23(28)29-14-20(30-22)17-7-9-18(10-8-17)24(25,26)27/h5-12,14H,3-4,13,15H2,1-2H3,(H2,28,29).

What are the key properties of 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone?

1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 571.51 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 157296566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).