5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine

C21H18F4N4OS2 — CID 138712078

IUPAC5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)C3CCSCC3)cc2F)cn1
InChIInChI=1S/C21H18F4N4OS2/c22-16-9-12(1-2-15(16)17-10-28-19(26)11-27-17)14-3-4-18(21(23,24)25)29-20(14)32(30)13-5-7-31-8-6-13/h1-4,9-11,13H,5-8H2,(H2,26,28)
InChIKeyVHEWUXJXTUYERI-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.95
Rot. Bonds4

About 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine

5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine (PubChem CID 138712078) has the molecular formula C21H18F4N4OS2 and a molecular weight of 482.53 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine
PubChem CID138712078
Molecular FormulaC21H18F4N4OS2
Molecular Weight482.53 g/mol
Exact Mass482.09
IUPAC Name5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)C3CCSCC3)cc2F)cn1
InChIInChI=1S/C21H18F4N4OS2/c22-16-9-12(1-2-15(16)17-10-28-19(26)11-27-17)14-3-4-18(21(23,24)25)29-20(14)32(30)13-5-7-31-8-6-13/h1-4,9-11,13H,5-8H2,(H2,26,28)
InChIKeyVHEWUXJXTUYERI-UHFFFAOYSA-N
XLogP4.95
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine (CID 138712078) is 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine is Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)C3CCSCC3)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
The InChIKey is VHEWUXJXTUYERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4OS2/c22-16-9-12(1-2-15(16)17-10-28-19(26)11-27-17)14-3-4-18(21(23,24)25)29-20(14)32(30)13-5-7-31-8-6-13/h1-4,9-11,13H,5-8H2,(H2,26,28).
What are the key properties of 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine?
5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine has a molecular weight of 482.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(thian-4-ylsulfinyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 138712078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).