methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

C28H23FN4O4 — CID 4550731

IUPACmethyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1
InChIInChI=1S/C28H23FN4O4/c1-18-6-3-4-9-23(18)25(26(34)32-21-12-10-20(29)11-13-21)33(27(35)24-17-30-14-15-31-24)22-8-5-7-19(16-22)28(36)37-2/h3-17,25H,1-2H3,(H,32,34)
InChIKeyHGEWQCRUHRFRQY-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (PubChem CID 4550731) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
PubChem CID4550731
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Namemethyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1
InChIInChI=1S/C28H23FN4O4/c1-18-6-3-4-9-23(18)25(26(34)32-21-12-10-20(29)11-13-21)33(27(35)24-17-30-14-15-31-24)22-8-5-7-19(16-22)28(36)37-2/h3-17,25H,1-2H3,(H,32,34)
InChIKeyHGEWQCRUHRFRQY-UHFFFAOYSA-N
XLogP4.74
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-N-[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202039
N-(3-ethoxyphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434805
N-(4-chlorophenyl)-N-[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202033
N-(3,4-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(2-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434842
N-(3,4-dimethylphenyl)-N-[2-(4-fluoroanilino)-1-(2-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202059
N-[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 1435591
N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 1435457
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434766
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenylpyrazine-2-carboxamide
CID 3202116
N-[2-(4-fluoroanilino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3202069
N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3202137
N-(3,5-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (CID 4550731) is methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2C)c1.
What is the InChIKey of methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is HGEWQCRUHRFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-18-6-3-4-9-23(18)25(26(34)32-21-12-10-20(29)11-13-21)33(27(35)24-17-30-14-15-31-24)22-8-5-7-19(16-22)28(36)37-2/h3-17,25H,1-2H3,(H,32,34).
What are the key properties of methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 498.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 4550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).