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

C20H20FN4O6PS — CID 156816802

IUPAC3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC
InChIInChI=1S/C20H20FN4O6PS/c1-30-32(27,31-2)12-33(28,29)16-9-7-15(8-10-16)24-20(26)18-19(22)23-11-17(25-18)13-3-5-14(21)6-4-13/h3-11H,12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyPTXUMOKRXPKIDB-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.33
Rot. Bonds8

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

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 156816802) has the molecular formula C20H20FN4O6PS and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
PubChem CID156816802
Molecular FormulaC20H20FN4O6PS
Molecular Weight494.44 g/mol
Exact Mass494.08
IUPAC Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC
InChIInChI=1S/C20H20FN4O6PS/c1-30-32(27,31-2)12-33(28,29)16-9-7-15(8-10-16)24-20(26)18-19(22)23-11-17(25-18)13-3-5-14(21)6-4-13/h3-11H,12H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyPTXUMOKRXPKIDB-UHFFFAOYSA-N
XLogP3.33
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.33
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)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide (CID 156816802) is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is PTXUMOKRXPKIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN4O6PS/c1-30-32(27,31-2)12-33(28,29)16-9-7-15(8-10-16)24-20(26)18-19(22)23-11-17(25-18)13-3-5-14(21)6-4-13/h3-11H,12H2,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 3.33, 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)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).