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

C23H23FN5O6PS — CID 156817131

IUPAC3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C23H23FN5O6PS/c1-3-34-36(31,35-4-2)14-37(32,33)18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyACGXIQGGUXPQNU-UHFFFAOYSA-N
MW547.51 g/mol
LogP3.99
Rot. Bonds10

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

3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817131) has the molecular formula C23H23FN5O6PS and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817131
Molecular FormulaC23H23FN5O6PS
Molecular Weight547.51 g/mol
Exact Mass547.11
IUPAC Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C23H23FN5O6PS/c1-3-34-36(31,35-4-2)14-37(32,33)18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyACGXIQGGUXPQNU-UHFFFAOYSA-N
XLogP3.99
TPSA174.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.99
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-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 156817131) is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC.
What is the InChIKey of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is ACGXIQGGUXPQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN5O6PS/c1-3-34-36(31,35-4-2)14-37(32,33)18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30).
What are the key properties of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 3.99, 10 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-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).