5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine

C21H19F4N3O2S — CID 118372442

IUPAC5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine
SMILESCC(C)(CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H19F4N3O2S/c1-20(2,21(23,24)25)12-31(29,30)18-6-4-3-5-14(18)13-7-8-15(16(22)9-13)17-10-28-19(26)11-27-17/h3-11H,12H2,1-2H3,(H2,26,28)
InChIKeyWFRXMKSGUMWPQP-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.89
Rot. Bonds5

About 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine

5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine (PubChem CID 118372442) has the molecular formula C21H19F4N3O2S and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine
PubChem CID118372442
Molecular FormulaC21H19F4N3O2S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine
SMILESCC(C)(CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H19F4N3O2S/c1-20(2,21(23,24)25)12-31(29,30)18-6-4-3-5-14(18)13-7-8-15(16(22)9-13)17-10-28-19(26)11-27-17/h3-11H,12H2,1-2H3,(H2,26,28)
InChIKeyWFRXMKSGUMWPQP-UHFFFAOYSA-N
XLogP4.89
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine (CID 118372442) is 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine is CC(C)(CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine?
The InChIKey is WFRXMKSGUMWPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2S/c1-20(2,21(23,24)25)12-31(29,30)18-6-4-3-5-14(18)13-7-8-15(16(22)9-13)17-10-28-19(26)11-27-17/h3-11H,12H2,1-2H3,(H2,26,28).
What are the key properties of 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine?
5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine has a molecular weight of 453.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)sulfonylphenyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 118372442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).