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

C22H20FN4O6PS — CID 158625101

IUPAC2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C22H20FN4O6PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26)
InChIKeyNWPIOVZTJIYNQE-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.38
Rot. Bonds9

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

2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile (PubChem CID 158625101) has the molecular formula C22H20FN4O6PS and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
PubChem CID158625101
Molecular FormulaC22H20FN4O6PS
Molecular Weight518.46 g/mol
Exact Mass518.08
IUPAC Name2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC
InChIInChI=1S/C22H20FN4O6PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26)
InChIKeyNWPIOVZTJIYNQE-UHFFFAOYSA-N
XLogP3.38
TPSA162.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.38
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-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156816771
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-6-[4-[3-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylamino]-3-oxopropyl]phenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817011
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile (CID 158625101) is 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.
What is the InChIKey of 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
The InChIKey is NWPIOVZTJIYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O6PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26).
What are the key properties of 2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile?
2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile has a molecular weight of 518.46 g/mol, XLogP of 3.38, 9 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-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 158625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).