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

C21H22FN4O6PS — CID 156817046

IUPAC3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC
InChIInChI=1S/C21H22FN4O6PS/c1-13-4-6-14(7-5-13)17-11-24-20(23)19(26-17)21(27)25-15-8-9-18(16(22)10-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyUVALKGLEQYYHOC-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.64
Rot. Bonds8

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

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156817046) has the molecular formula C21H22FN4O6PS and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156817046
Molecular FormulaC21H22FN4O6PS
Molecular Weight508.47 g/mol
Exact Mass508.10
IUPAC Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC
InChIInChI=1S/C21H22FN4O6PS/c1-13-4-6-14(7-5-13)17-11-24-20(23)19(26-17)21(27)25-15-8-9-18(16(22)10-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyUVALKGLEQYYHOC-UHFFFAOYSA-N
XLogP3.64
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.64
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-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156817046) is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC.
What is the InChIKey of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is UVALKGLEQYYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O6PS/c1-13-4-6-14(7-5-13)17-11-24-20(23)19(26-17)21(27)25-15-8-9-18(16(22)10-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 508.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156817046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).