3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide

C21H19F4N5O3S2 — CID 177370806

IUPAC3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
SMILESCC(C)(c1csc(NS(=O)(=O)C2CC2)n1)c1c(-c2cncc(C(F)(F)F)n2)ccc(C(N)=O)c1F
InChIInChI=1S/C21H19F4N5O3S2/c1-20(2,15-9-34-19(29-15)30-35(32,33)10-3-4-10)16-11(5-6-12(17(16)22)18(26)31)13-7-27-8-14(28-13)21(23,24)25/h5-10H,3-4H2,1-2H3,(H2,26,31)(H,29,30)
InChIKeyHIBPUVBKLIXNLO-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.09
Rot. Bonds7

About 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide

3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide (PubChem CID 177370806) has the molecular formula C21H19F4N5O3S2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
PubChem CID177370806
Molecular FormulaC21H19F4N5O3S2
Molecular Weight529.54 g/mol
Exact Mass529.09
IUPAC Name3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
SMILESCC(C)(c1csc(NS(=O)(=O)C2CC2)n1)c1c(-c2cncc(C(F)(F)F)n2)ccc(C(N)=O)c1F
InChIInChI=1S/C21H19F4N5O3S2/c1-20(2,15-9-34-19(29-15)30-35(32,33)10-3-4-10)16-11(5-6-12(17(16)22)18(26)31)13-7-27-8-14(28-13)21(23,24)25/h5-10H,3-4H2,1-2H3,(H2,26,31)(H,29,30)
InChIKeyHIBPUVBKLIXNLO-UHFFFAOYSA-N
XLogP4.09
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The IUPAC name of 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide (CID 177370806) is 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide.
What is the SMILES notation for 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The canonical SMILES for 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide is CC(C)(c1csc(NS(=O)(=O)C2CC2)n1)c1c(-c2cncc(C(F)(F)F)n2)ccc(C(N)=O)c1F.
What is the InChIKey of 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
The InChIKey is HIBPUVBKLIXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3S2/c1-20(2,15-9-34-19(29-15)30-35(32,33)10-3-4-10)16-11(5-6-12(17(16)22)18(26)31)13-7-27-8-14(28-13)21(23,24)25/h5-10H,3-4H2,1-2H3,(H2,26,31)(H,29,30).
What are the key properties of 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide?
3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide has a molecular weight of 529.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 177370806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).