2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide

C22H21F4N5O4S2 — CID 138673577

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (PubChem CID 138673577) has the molecular formula C22H21F4N5O4S2 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
• PubChem CID: 138673577
• Molecular Formula: C22H21F4N5O4S2
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
• SMILES: CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
• InChI: InChI=1S/C22H21F4N5O4S2/c1-2-14(18-10-36-21(30-18)31-37(33,34)13-4-5-13)20(32)29-16-6-3-12(7-15(16)23)17-8-27-9-19(28-17)35-11-22(24,25)26/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,29,32)(H,30,31)
• InChIKey: UZWZGUYOOLVBJA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?

The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (CID 138673577) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.

What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?

The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1.

What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?

The InChIKey is UZWZGUYOOLVBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O4S2/c1-2-14(18-10-36-21(30-18)31-37(33,34)13-4-5-13)20(32)29-16-6-3-12(7-15(16)23)17-8-27-9-19(28-17)35-11-22(24,25)26/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,29,32)(H,30,31).

What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide has a molecular weight of 559.57 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is sourced from PubChem (CID 138673577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).