ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate

C20H14ClF2N3O3 — CID 11625878

IUPACethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C20H14ClF2N3O3/c1-2-29-20(28)11-6-7-13(21)12(8-11)16-9-25-17(10-24-16)26-19(27)18-14(22)4-3-5-15(18)23/h3-10H,2H2,1H3,(H,25,26,27)
InChIKeyBOBCRRHYNXVUTD-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.50
Rot. Bonds5

About ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate

ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (PubChem CID 11625878) has the molecular formula C20H14ClF2N3O3 and a molecular weight of 417.80 g/mol. Its IUPAC name is ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
PubChem CID11625878
Molecular FormulaC20H14ClF2N3O3
Molecular Weight417.80 g/mol
Exact Mass417.07
IUPAC Nameethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C20H14ClF2N3O3/c1-2-29-20(28)11-6-7-13(21)12(8-11)16-9-25-17(10-24-16)26-19(27)18-14(22)4-3-5-15(18)23/h3-10H,2H2,1H3,(H,25,26,27)
InChIKeyBOBCRRHYNXVUTD-UHFFFAOYSA-N
XLogP4.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 58683993
methyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775151
ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate
CID 160866934
N-[5-[5-(dimethylamino)-2,4-dimethylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 123961804
N-[5-(5-bromo-2-methoxy-3-pyridinyl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 11589845
2-fluoro-N-[5-[5-(N-hydrazinylidenecarbamimidoyl)-2-methylphenyl]pyrazin-2-yl]-6-methylbenzamide
CID 70320043
N-[5-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 86764193
N-[5-(6-chloro-2,3-dihydro-1H-inden-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide;2-chloro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)pyrazin-2-yl]benzamide;2-chloro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]benzamide;2,6-difluoro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)pyrazin-2-yl]benzamide;2,6-difluoro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]benzamide;2-fluoro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)pyrazin-2-yl]benzamide;2-fluoro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]benzamide
CID 162060237
2-chloro-N-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-6-fluorobenzamide
CID 67515178
ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate
CID 70323306
2,6-difluoro-N-[5-[2-methyl-5-(3-methylimidazol-4-yl)thiophen-3-yl]pyrazin-2-yl]benzamide
CID 25177442
carbon dioxide;N-[5-(2,5-dimethylphenyl)pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 161010800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (CID 11625878) is ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is CCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1.
What is the InChIKey of ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The InChIKey is BOBCRRHYNXVUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O3/c1-2-29-20(28)11-6-7-13(21)12(8-11)16-9-25-17(10-24-16)26-19(27)18-14(22)4-3-5-15(18)23/h3-10H,2H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate has a molecular weight of 417.80 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is sourced from PubChem (CID 11625878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).