1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone

C23H21ClF4N4OS — CID 161173299

About 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone

1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 161173299) has the molecular formula C23H21ClF4N4OS and a molecular weight of 512.96 g/mol. Its IUPAC name is 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone
• PubChem CID: 161173299
• Molecular Formula: C23H21ClF4N4OS
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.11
• IUPAC Name: 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone
• SMILES: Cc1c(F)cc(-c2nc(CC(=O)c3cnc(Cl)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
• InChI: InChI=1S/C23H21ClF4N4OS/c1-12-4-3-5-32(12)11-19-22(14-6-15(23(26,27)28)13(2)16(25)7-14)31-21(34-19)8-18(33)17-9-30-20(24)10-29-17/h6-7,9-10,12H,3-5,8,11H2,1-2H3/t12-/m1/s1
• InChIKey: URLZLVUSURXEQB-GFCCVEGCSA-N
• XLogP: 6.13
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone?

The IUPAC name of 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone (CID 161173299) is 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone.

What is the SMILES notation for 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone?

The canonical SMILES for 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone is Cc1c(F)cc(-c2nc(CC(=O)c3cnc(Cl)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F.

What is the InChIKey of 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone?

The InChIKey is URLZLVUSURXEQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21ClF4N4OS/c1-12-4-3-5-32(12)11-19-22(14-6-15(23(26,27)28)13(2)16(25)7-14)31-21(34-19)8-18(33)17-9-30-20(24)10-29-17/h6-7,9-10,12H,3-5,8,11H2,1-2H3/t12-/m1/s1.

What are the key properties of 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone?

1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 512.96 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 161173299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).