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

C20H19ClFN4O6PS — CID 156817225

IUPAC3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC
InChIInChI=1S/C20H19ClFN4O6PS/c1-31-33(28,32-2)11-34(29,30)14-6-4-13(5-7-14)25-20(27)18-19(23)24-10-17(26-18)15-9-12(22)3-8-16(15)21/h3-10H,11H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyRDHAORNONCZRAT-UHFFFAOYSA-N
MW528.89 g/mol
LogP3.99
Rot. Bonds8

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

3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817225) has the molecular formula C20H19ClFN4O6PS and a molecular weight of 528.89 g/mol. Its IUPAC name is 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817225
Molecular FormulaC20H19ClFN4O6PS
Molecular Weight528.89 g/mol
Exact Mass528.04
IUPAC Name3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC
InChIInChI=1S/C20H19ClFN4O6PS/c1-31-33(28,32-2)11-34(29,30)14-6-4-13(5-7-14)25-20(27)18-19(23)24-10-17(26-18)15-9-12(22)3-8-16(15)21/h3-10H,11H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyRDHAORNONCZRAT-UHFFFAOYSA-N
XLogP3.99
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide (CID 156817225) is 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is RDHAORNONCZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN4O6PS/c1-31-33(28,32-2)11-34(29,30)14-6-4-13(5-7-14)25-20(27)18-19(23)24-10-17(26-18)15-9-12(22)3-8-16(15)21/h3-10H,11H2,1-2H3,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 528.89 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-chloro-5-fluorophenyl)-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).