2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide

C22H21ClF5N5O3S — CID 162577908

About 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide (PubChem CID 162577908) has the molecular formula C22H21ClF5N5O3S and a molecular weight of 565.95 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide
• PubChem CID: 162577908
• Molecular Formula: C22H21ClF5N5O3S
• Molecular Weight: 565.95 g/mol
• Exact Mass: 565.10
• IUPAC Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O)NCc1ccccc1SCC(F)(F)F
• InChI: InChI=1S/C22H21ClF5N5O3S/c23-17-10-30-19(31-12-21(24,25)16-7-3-4-8-33(16)36)20(35)32(17)11-18(34)29-9-14-5-1-2-6-15(14)37-13-22(26,27)28/h1-7,10,36H,8-9,11-13H2,(H,29,34)(H,30,31)
• InChIKey: CZVKENKEGLJFAG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.95
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide (CID 162577908) is 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O)NCc1ccccc1SCC(F)(F)F.

What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

The InChIKey is CZVKENKEGLJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O3S/c23-17-10-30-19(31-12-21(24,25)16-7-3-4-8-33(16)36)20(35)32(17)11-18(34)29-9-14-5-1-2-6-15(14)37-13-22(26,27)28/h1-7,10,36H,8-9,11-13H2,(H,29,34)(H,30,31).

What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide?

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide has a molecular weight of 565.95 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide is sourced from PubChem (CID 162577908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).