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

C21H22ClF2N5O5S — CID 162577901

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C21H22ClF2N5O5S/c1-35(33,34)15-7-3-2-6-14(15)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-8-4-5-9-29(16)32/h2-8,11,32H,9-10,12-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyRTCHWSHHCVOMDS-UHFFFAOYSA-N
MW529.95 g/mol
LogP1.81
Rot. Bonds9

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

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide (PubChem CID 162577901) has the molecular formula C21H22ClF2N5O5S and a molecular weight of 529.95 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-methylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide
PubChem CID162577901
Molecular FormulaC21H22ClF2N5O5S
Molecular Weight529.95 g/mol
Exact Mass529.10
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C21H22ClF2N5O5S/c1-35(33,34)15-7-3-2-6-14(15)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-8-4-5-9-29(16)32/h2-8,11,32H,9-10,12-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyRTCHWSHHCVOMDS-UHFFFAOYSA-N
XLogP1.81
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.95
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-ethylsulfanylphenyl)methyl]acetamide
CID 162577893
2-[6-chloro-3-[[2,2-difluoro-2-(1-methyl-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-ethylsulfanylphenyl)methyl]acetamide
CID 162577899
2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 162577900
2-[6-chloro-3-[[2,2-difluoro-2-(1-methyl-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]acetamide
CID 162577902
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

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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]acetamide (CID 162577901) is 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]acetamide is CS(=O)(=O)c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O.
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-methylsulfonylphenyl)methyl]acetamide?
The InChIKey is RTCHWSHHCVOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O5S/c1-35(33,34)15-7-3-2-6-14(15)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-8-4-5-9-29(16)32/h2-8,11,32H,9-10,12-13H2,1H3,(H,25,30)(H,26,27).
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-methylsulfonylphenyl)methyl]acetamide?
2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfonylphenyl)methyl]acetamide has a molecular weight of 529.95 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 162577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).