3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

C21H19FN5O6PS — CID 156817253

IUPAC3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C21H19FN5O6PS/c1-32-34(29,33-2)12-35(30,31)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyHLEQBRQVZFYFHE-UHFFFAOYSA-N
MW519.45 g/mol
LogP3.21
Rot. Bonds8

About 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide

3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817253) has the molecular formula C21H19FN5O6PS and a molecular weight of 519.45 g/mol. Its IUPAC name is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817253
Molecular FormulaC21H19FN5O6PS
Molecular Weight519.45 g/mol
Exact Mass519.08
IUPAC Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C21H19FN5O6PS/c1-32-34(29,33-2)12-35(30,31)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyHLEQBRQVZFYFHE-UHFFFAOYSA-N
XLogP3.21
TPSA174.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 156817253) is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is HLEQBRQVZFYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN5O6PS/c1-32-34(29,33-2)12-35(30,31)16-7-5-15(6-8-16)26-21(28)19-20(24)25-11-18(27-19)17-9-14(22)4-3-13(17)10-23/h3-9,11H,12H2,1-2H3,(H2,24,25)(H,26,28).
What are the key properties of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 519.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).