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

C21H22ClF2N5O3S — CID 162577900

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C21H22ClF2N5O3S/c1-33-15-7-3-2-6-14(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)
InChIKeyWYHJNLPMYXCQGN-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.13
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-methylsulfanylphenyl)methyl]acetamide

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 (PubChem CID 162577900) has the molecular formula C21H22ClF2N5O3S and a molecular weight of 497.96 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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]acetamide
PubChem CID162577900
Molecular FormulaC21H22ClF2N5O3S
Molecular Weight497.96 g/mol
Exact Mass497.11
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C21H22ClF2N5O3S/c1-33-15-7-3-2-6-14(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)
InChIKeyWYHJNLPMYXCQGN-UHFFFAOYSA-N
XLogP3.13
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]acetamide (CID 162577900) is 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.
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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]acetamide is CSc1ccccc1CNC(=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-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is WYHJNLPMYXCQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3S/c1-33-15-7-3-2-6-14(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-methylsulfanylphenyl)methyl]acetamide?
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 has a molecular weight of 497.96 g/mol, XLogP of 3.13, 9 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-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 162577900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).