5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine

C22H19F4N3O3S — CID 90310572

IUPAC5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1C(F)(F)F
InChIInChI=1S/C22H19F4N3O3S/c1-33(30,31)18-8-5-13(9-16(18)22(24,25)26)32-21-14(12-3-2-4-12)6-7-15(20(21)23)17-10-29-19(27)11-28-17/h5-12H,2-4H2,1H3,(H2,27,29)
InChIKeyMLRQNNBNENGVJZ-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.35
Rot. Bonds5

About 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine

5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine (PubChem CID 90310572) has the molecular formula C22H19F4N3O3S and a molecular weight of 481.47 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine
PubChem CID90310572
Molecular FormulaC22H19F4N3O3S
Molecular Weight481.47 g/mol
Exact Mass481.11
IUPAC Name5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1C(F)(F)F
InChIInChI=1S/C22H19F4N3O3S/c1-33(30,31)18-8-5-13(9-16(18)22(24,25)26)32-21-14(12-3-2-4-12)6-7-15(20(21)23)17-10-29-19(27)11-28-17/h5-12H,2-4H2,1H3,(H2,27,29)
InChIKeyMLRQNNBNENGVJZ-UHFFFAOYSA-N
XLogP5.35
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine (CID 90310572) is 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine is CS(=O)(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1C(F)(F)F.
What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine?
The InChIKey is MLRQNNBNENGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3S/c1-33(30,31)18-8-5-13(9-16(18)22(24,25)26)32-21-14(12-3-2-4-12)6-7-15(20(21)23)17-10-29-19(27)11-28-17/h5-12H,2-4H2,1H3,(H2,27,29).
What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine?
5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine has a molecular weight of 481.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutyl-2-fluoro-3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]phenyl]pyrazin-2-amine is sourced from PubChem (CID 90310572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).