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

C22H24ClF2N5O3S — CID 162577893

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-ethylsulfanylphenyl)methyl]acetamide
SMILESCCSc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C22H24ClF2N5O3S/c1-2-34-16-8-4-3-7-15(16)11-26-19(31)13-29-18(23)12-27-20(21(29)32)28-14-22(24,25)17-9-5-6-10-30(17)33/h3-9,12,33H,2,10-11,13-14H2,1H3,(H,26,31)(H,27,28)
InChIKeyJVNDCRXKKMOOKA-UHFFFAOYSA-N
MW511.98 g/mol
LogP3.52
Rot. Bonds10

About 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

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 (PubChem CID 162577893) has the molecular formula C22H24ClF2N5O3S and a molecular weight of 511.98 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-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]acetamide
PubChem CID162577893
Molecular FormulaC22H24ClF2N5O3S
Molecular Weight511.98 g/mol
Exact Mass511.13
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-ethylsulfanylphenyl)methyl]acetamide
SMILESCCSc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O
InChIInChI=1S/C22H24ClF2N5O3S/c1-2-34-16-8-4-3-7-15(16)11-26-19(31)13-29-18(23)12-27-20(21(29)32)28-14-22(24,25)17-9-5-6-10-30(17)33/h3-9,12,33H,2,10-11,13-14H2,1H3,(H,26,31)(H,27,28)
InChIKeyJVNDCRXKKMOOKA-UHFFFAOYSA-N
XLogP3.52
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]acetamide (CID 162577893) is 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.
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-ethylsulfanylphenyl)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-ethylsulfanylphenyl)methyl]acetamide is CCSc1ccccc1CNC(=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-ethylsulfanylphenyl)methyl]acetamide?
The InChIKey is JVNDCRXKKMOOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5O3S/c1-2-34-16-8-4-3-7-15(16)11-26-19(31)13-29-18(23)12-27-20(21(29)32)28-14-22(24,25)17-9-5-6-10-30(17)33/h3-9,12,33H,2,10-11,13-14H2,1H3,(H,26,31)(H,27,28).
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-ethylsulfanylphenyl)methyl]acetamide?
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 has a molecular weight of 511.98 g/mol, XLogP of 3.52, 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-ethylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 162577893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).