1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone

C21H20ClFN3O6PS — CID 157283939

IUPAC1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC
InChIInChI=1S/C21H20ClFN3O6PS/c1-31-33(28,32-2)12-34(29,30)15-6-3-13(4-7-15)9-19(27)20-21(24)25-11-18(26-20)16-10-14(23)5-8-17(16)22/h3-8,10-11H,9,12H2,1-2H3,(H2,24,25)
InChIKeyTXEPACHKLQHMHW-UHFFFAOYSA-N
MW527.90 g/mol
LogP4.16
Rot. Bonds9

About 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone

1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 157283939) has the molecular formula C21H20ClFN3O6PS and a molecular weight of 527.90 g/mol. Its IUPAC name is 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
PubChem CID157283939
Molecular FormulaC21H20ClFN3O6PS
Molecular Weight527.90 g/mol
Exact Mass527.05
IUPAC Name1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC
InChIInChI=1S/C21H20ClFN3O6PS/c1-31-33(28,32-2)12-34(29,30)15-6-3-13(4-7-15)9-19(27)20-21(24)25-11-18(26-20)16-10-14(23)5-8-17(16)22/h3-8,10-11H,9,12H2,1-2H3,(H2,24,25)
InChIKeyTXEPACHKLQHMHW-UHFFFAOYSA-N
XLogP4.16
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 156816802
3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817225
2-[5-Amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 157269856
1-[3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
CID 158355385
1-[3-Amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 158506548
2-[5-Amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 158625101
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
CID 158769094
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]ethanone
CID 158973024
1-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
CID 159807821
[4-[[3-Amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681358
[4-[[3-Amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401219

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 157283939) is 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC.
What is the InChIKey of 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The InChIKey is TXEPACHKLQHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN3O6PS/c1-31-33(28,32-2)12-34(29,30)15-6-3-13(4-7-15)9-19(27)20-21(24)25-11-18(26-20)16-10-14(23)5-8-17(16)22/h3-8,10-11H,9,12H2,1-2H3,(H2,24,25).
What are the key properties of 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 527.90 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 157283939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).