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

C21H16ClF2N3O4 — CID 11503273

IUPAC2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOCCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C21H16ClF2N3O4/c1-30-7-8-31-21(29)12-5-6-14(22)13(9-12)17-10-26-18(11-25-17)27-20(28)19-15(23)3-2-4-16(19)24/h2-6,9-11H,7-8H2,1H3,(H,26,27,28)
InChIKeyZGIYKIFJRFYGBY-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.13
Rot. Bonds7

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

2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (PubChem CID 11503273) has the molecular formula C21H16ClF2N3O4 and a molecular weight of 447.83 g/mol. Its IUPAC name is 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
PubChem CID11503273
Molecular FormulaC21H16ClF2N3O4
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Name2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOCCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C21H16ClF2N3O4/c1-30-7-8-31-21(29)12-5-6-14(22)13(9-12)17-10-26-18(11-25-17)27-20(28)19-15(23)3-2-4-16(19)24/h2-6,9-11H,7-8H2,1H3,(H,26,27,28)
InChIKeyZGIYKIFJRFYGBY-UHFFFAOYSA-N
XLogP4.13
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-Amino-6-{[(1r)-1-Phenylethyl]amino}pyrazin-2-Yl)-4-Chlorobenzoic Acid
CID 71677802
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]-4-methylbenzoic acid
CID 72191062
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190458
N-[5-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 89763952
ethyl 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoate
CID 72189813
Methyl 3-[5-amino-6-(1-phenylethylamino)pyrazin-2-yl]benzoate
CID 178311248
Methyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate
CID 11494693
Methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
CID 11494694
Methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11502298
N-[5-[2-chloro-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 11509888
N-[5-[2-chloro-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
CID 11596401
Ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate
CID 11603658

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The IUPAC name of 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (CID 11503273) is 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.
What is the SMILES notation for 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The canonical SMILES for 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is COCCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1.
What is the InChIKey of 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The InChIKey is ZGIYKIFJRFYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O4/c1-30-7-8-31-21(29)12-5-6-14(22)13(9-12)17-10-26-18(11-25-17)27-20(28)19-15(23)3-2-4-16(19)24/h2-6,9-11H,7-8H2,1H3,(H,26,27,28).
What are the key properties of 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate has a molecular weight of 447.83 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is sourced from PubChem (CID 11503273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).