[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

C18H16FN4O6PS — CID 166681391

IUPAC[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESNc1ncc(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C18H16FN4O6PS/c19-12-3-1-11(2-4-12)15-9-21-17(20)16(23-15)18(24)22-13-5-7-14(8-6-13)31(28,29)10-30(25,26)27/h1-9H,10H2,(H2,20,21)(H,22,24)(H2,25,26,27)
InChIKeySDBWIAMNBZDBEW-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.03
Rot. Bonds6

About [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (PubChem CID 166681391) has the molecular formula C18H16FN4O6PS and a molecular weight of 466.39 g/mol. Its IUPAC name is [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
PubChem CID166681391
Molecular FormulaC18H16FN4O6PS
Molecular Weight466.39 g/mol
Exact Mass466.05
IUPAC Name[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESNc1ncc(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C18H16FN4O6PS/c19-12-3-1-11(2-4-12)15-9-21-17(20)16(23-15)18(24)22-13-5-7-14(8-6-13)31(28,29)10-30(25,26)27/h1-9H,10H2,(H2,20,21)(H,22,24)(H2,25,26,27)
InChIKeySDBWIAMNBZDBEW-UHFFFAOYSA-N
XLogP2.03
TPSA172.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The IUPAC name of [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (CID 166681391) is [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.
What is the SMILES notation for [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The canonical SMILES for [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is Nc1ncc(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1.
What is the InChIKey of [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The InChIKey is SDBWIAMNBZDBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN4O6PS/c19-12-3-1-11(2-4-12)15-9-21-17(20)16(23-15)18(24)22-13-5-7-14(8-6-13)31(28,29)10-30(25,26)27/h1-9H,10H2,(H2,20,21)(H,22,24)(H2,25,26,27).
What are the key properties of [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid has a molecular weight of 466.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is sourced from PubChem (CID 166681391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).