2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile

C24H24FN4O6PS — CID 157269856

IUPAC2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C24H24FN4O6PS/c1-3-34-36(31,35-4-2)15-37(32,33)19-9-5-16(6-10-19)11-22(30)23-24(27)28-14-21(29-23)20-12-18(25)8-7-17(20)13-26/h5-10,12,14H,3-4,11,15H2,1-2H3,(H2,27,28)
InChIKeyXPBSMZWOFGCLTO-UHFFFAOYSA-N
MW546.52 g/mol
LogP4.16
Rot. Bonds11

About 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile

2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile (PubChem CID 157269856) has the molecular formula C24H24FN4O6PS and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
PubChem CID157269856
Molecular FormulaC24H24FN4O6PS
Molecular Weight546.52 g/mol
Exact Mass546.11
IUPAC Name2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C24H24FN4O6PS/c1-3-34-36(31,35-4-2)15-37(32,33)19-9-5-16(6-10-19)11-22(30)23-24(27)28-14-21(29-23)20-12-18(25)8-7-17(20)13-26/h5-10,12,14H,3-4,11,15H2,1-2H3,(H2,27,28)
InChIKeyXPBSMZWOFGCLTO-UHFFFAOYSA-N
XLogP4.16
TPSA162.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816663
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816699
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 156816802
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 156816863
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816954
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817046
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphanylmethylsulfinyl)phenyl]pyrazine-2-carboxamide
CID 156817108
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817131
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide
CID 156817243
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 156817244
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817253
N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157066808

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile (CID 157269856) is 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile is CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC.
What is the InChIKey of 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The InChIKey is XPBSMZWOFGCLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN4O6PS/c1-3-34-36(31,35-4-2)15-37(32,33)19-9-5-16(6-10-19)11-22(30)23-24(27)28-14-21(29-23)20-12-18(25)8-7-17(20)13-26/h5-10,12,14H,3-4,11,15H2,1-2H3,(H2,27,28).
What are the key properties of 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile has a molecular weight of 546.52 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 157269856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).