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

C21H19F4N5O3S2 — CID 177370806

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 Name: 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
• PubChem CID: 177370806
• Molecular Formula: C21H19F4N5O3S2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.09
• IUPAC Name: 3-[2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]benzamide
• SMILES: CC(C)(c1csc(NS(=O)(=O)C2CC2)n1)c1c(-c2cncc(C(F)(F)F)n2)ccc(C(N)=O)c1F
• InChI: 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)
• InChIKey: HIBPUVBKLIXNLO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).