3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C23H26FN4O5PS — CID 156816894

IUPAC3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(OCC)C(F)S(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C23H26FN4O5PS/c1-4-32-34(30,33-5-2)23(24)35(31)18-12-10-17(11-13-18)27-22(29)20-21(25)26-14-19(28-20)16-8-6-15(3)7-9-16/h6-14,23H,4-5H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyLTUREIJHMSLQCN-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.91
Rot. Bonds10

About 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156816894) has the molecular formula C23H26FN4O5PS and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156816894
Molecular FormulaC23H26FN4O5PS
Molecular Weight520.52 g/mol
Exact Mass520.13
IUPAC Name3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(OCC)C(F)S(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C23H26FN4O5PS/c1-4-32-34(30,33-5-2)23(24)35(31)18-12-10-17(11-13-18)27-22(29)20-21(25)26-14-19(28-20)16-8-6-15(3)7-9-16/h6-14,23H,4-5H2,1-3H3,(H2,25,26)(H,27,29)
InChIKeyLTUREIJHMSLQCN-UHFFFAOYSA-N
XLogP4.91
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156816894) is 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(OCC)C(F)S(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is LTUREIJHMSLQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN4O5PS/c1-4-32-34(30,33-5-2)23(24)35(31)18-12-10-17(11-13-18)27-22(29)20-21(25)26-14-19(28-20)16-8-6-15(3)7-9-16/h6-14,23H,4-5H2,1-3H3,(H2,25,26)(H,27,29).
What are the key properties of 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).