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

C21H22FN4O6PS — CID 156816771

IUPAC3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H22FN4O6PS/c1-31-33(28,32-2)13-34(29,30)17-9-7-16(8-10-17)25-21(27)19-20(23)24-12-18(26-19)15-5-3-14(11-22)4-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyRFADLBNREFWMOB-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.66
Rot. Bonds9

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

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156816771) has the molecular formula C21H22FN4O6PS and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID156816771
Molecular FormulaC21H22FN4O6PS
Molecular Weight508.47 g/mol
Exact Mass508.10
IUPAC Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H22FN4O6PS/c1-31-33(28,32-2)13-34(29,30)17-9-7-16(8-10-17)25-21(27)19-20(23)24-12-18(26-19)15-5-3-14(11-22)4-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyRFADLBNREFWMOB-UHFFFAOYSA-N
XLogP3.66
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.66
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-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide (CID 156816771) is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is RFADLBNREFWMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O6PS/c1-31-33(28,32-2)13-34(29,30)17-9-7-16(8-10-17)25-21(27)19-20(23)24-12-18(26-19)15-5-3-14(11-22)4-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 508.47 g/mol, XLogP of 3.66, 9 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-(fluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).