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

C23H22ClF3N4OS — CID 146830369

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

1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 146830369) has the molecular formula C23H22ClF3N4OS and a molecular weight of 494.97 g/mol. Its IUPAC name is 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone
• PubChem CID: 146830369
• Molecular Formula: C23H22ClF3N4OS
• Molecular Weight: 494.97 g/mol
• Exact Mass: 494.12
• IUPAC Name: 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone
• SMILES: Cc1ccc(-c2nc(CC(=O)c3cnc(Cl)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
• InChI: InChI=1S/C23H22ClF3N4OS/c1-13-5-6-15(8-16(13)23(25,26)27)22-19(12-31-7-3-4-14(31)2)33-21(30-22)9-18(32)17-10-29-20(24)11-28-17/h5-6,8,10-11,14H,3-4,7,9,12H2,1-2H3/t14-/m1/s1
• InChIKey: SDWWVUYRWIPPOM-CQSZACIVSA-N
• XLogP: 5.99
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.97
LogP ≤ 5	5.99
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-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone?

The IUPAC name of 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone (CID 146830369) is 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone.

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

The canonical SMILES for 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone is Cc1ccc(-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-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone?

The InChIKey is SDWWVUYRWIPPOM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClF3N4OS/c1-13-5-6-15(8-16(13)23(25,26)27)22-19(12-31-7-3-4-14(31)2)33-21(30-22)9-18(32)17-10-29-20(24)11-28-17/h5-6,8,10-11,14H,3-4,7,9,12H2,1-2H3/t14-/m1/s1.

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

1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 494.97 g/mol, XLogP of 5.99, 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-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 146830369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).