3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C23H26FN4O6PS — CID 156816663

IUPAC3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC
InChIInChI=1S/C23H26FN4O6PS/c1-4-33-35(30,34-5-2)14-36(31,32)20-11-10-17(12-18(20)24)27-23(29)21-22(25)26-13-19(28-21)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyUSSYMZAICLBHPK-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.42
Rot. Bonds10

About 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156816663) has the molecular formula C23H26FN4O6PS and a molecular weight of 536.52 g/mol. Its IUPAC name is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156816663
Molecular FormulaC23H26FN4O6PS
Molecular Weight536.52 g/mol
Exact Mass536.13
IUPAC Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC
InChIInChI=1S/C23H26FN4O6PS/c1-4-33-35(30,34-5-2)14-36(31,32)20-11-10-17(12-18(20)24)27-23(29)21-22(25)26-13-19(28-21)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyUSSYMZAICLBHPK-UHFFFAOYSA-N
XLogP4.42
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156816663) is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OCC.
What is the InChIKey of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is USSYMZAICLBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN4O6PS/c1-4-33-35(30,34-5-2)14-36(31,32)20-11-10-17(12-18(20)24)27-23(29)21-22(25)26-13-19(28-21)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H2,25,26)(H,27,29).
What are the key properties of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).