2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H18F4N4O2S2 — CID 11691609

IUPAC2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2cnc(-c3ccc(C(F)(F)F)cc3F)cn2)cs1)C(=O)O
InChIInChI=1S/C20H18F4N4O2S2/c1-19(2,17(29)30)32-18-28-12(10-31-18)5-6-25-16-9-26-15(8-27-16)13-4-3-11(7-14(13)21)20(22,23)24/h3-4,7-10H,5-6H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyRNXVWOYBKZHQHX-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.37
Rot. Bonds8

About 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 11691609) has the molecular formula C20H18F4N4O2S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID11691609
Molecular FormulaC20H18F4N4O2S2
Molecular Weight486.52 g/mol
Exact Mass486.08
IUPAC Name2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2cnc(-c3ccc(C(F)(F)F)cc3F)cn2)cs1)C(=O)O
InChIInChI=1S/C20H18F4N4O2S2/c1-19(2,17(29)30)32-18-28-12(10-31-18)5-6-25-16-9-26-15(8-27-16)13-4-3-11(7-14(13)21)20(22,23)24/h3-4,7-10H,5-6H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyRNXVWOYBKZHQHX-UHFFFAOYSA-N
XLogP5.37
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 11691609) is 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCNc2cnc(-c3ccc(C(F)(F)F)cc3F)cn2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is RNXVWOYBKZHQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S2/c1-19(2,17(29)30)32-18-28-12(10-31-18)5-6-25-16-9-26-15(8-27-16)13-4-3-11(7-14(13)21)20(22,23)24/h3-4,7-10H,5-6H2,1-2H3,(H,25,27)(H,29,30).
What are the key properties of 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 486.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11691609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).