2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone

C22H22BrF3N4O3 — CID 161479078

IUPAC2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone
SMILESCOCC(=O)N1CC(N)=NC(c2cc(CC(=O)c3ncc(Br)cc3C)ccc2F)(C(F)F)C1
InChIInChI=1S/C22H22BrF3N4O3/c1-12-5-14(23)8-28-20(12)17(31)7-13-3-4-16(24)15(6-13)22(21(25)26)11-30(9-18(27)29-22)19(32)10-33-2/h3-6,8,21H,7,9-11H2,1-2H3,(H2,27,29)
InChIKeyWECNIVHMPVAVNB-UHFFFAOYSA-N
MW527.34 g/mol
LogP3.02
Rot. Bonds7

About 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone

2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone (PubChem CID 161479078) has the molecular formula C22H22BrF3N4O3 and a molecular weight of 527.34 g/mol. Its IUPAC name is 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone
PubChem CID161479078
Molecular FormulaC22H22BrF3N4O3
Molecular Weight527.34 g/mol
Exact Mass526.08
IUPAC Name2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone
SMILESCOCC(=O)N1CC(N)=NC(c2cc(CC(=O)c3ncc(Br)cc3C)ccc2F)(C(F)F)C1
InChIInChI=1S/C22H22BrF3N4O3/c1-12-5-14(23)8-28-20(12)17(31)7-13-3-4-16(24)15(6-13)22(21(25)26)11-30(9-18(27)29-22)19(32)10-33-2/h3-6,8,21H,7,9-11H2,1-2H3,(H2,27,29)
InChIKeyWECNIVHMPVAVNB-UHFFFAOYSA-N
XLogP3.02
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
CID 58118847
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
2-[5-amino-3-[5-[(5-bromopyridine-2-carbonyl)amino]-2-fluorophenyl]-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]acetic acid
CID 174660042
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
5-amino-3-(difluoromethyl)-3-(2-fluorophenyl)-2,6-dihydropyrazine-1-carboxylic acid
CID 123545322
2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
CID 147476273
2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
CID 158937338

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone (CID 161479078) is 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone is COCC(=O)N1CC(N)=NC(c2cc(CC(=O)c3ncc(Br)cc3C)ccc2F)(C(F)F)C1.
What is the InChIKey of 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone?
The InChIKey is WECNIVHMPVAVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O3/c1-12-5-14(23)8-28-20(12)17(31)7-13-3-4-16(24)15(6-13)22(21(25)26)11-30(9-18(27)29-22)19(32)10-33-2/h3-6,8,21H,7,9-11H2,1-2H3,(H2,27,29).
What are the key properties of 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone?
2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone has a molecular weight of 527.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-3-(difluoromethyl)-1-(2-methoxyacetyl)-2,6-dihydropyrazin-3-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 161479078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).