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

C19H12ClF2N3O3 — CID 11502298

IUPACmethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-12(20)11(7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26)
InChIKeyGBENQNIEWSKRHI-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.11
Rot. Bonds4

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

methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (PubChem CID 11502298) has the molecular formula C19H12ClF2N3O3 and a molecular weight of 403.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
PubChem CID11502298
Molecular FormulaC19H12ClF2N3O3
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC Namemethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-12(20)11(7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26)
InChIKeyGBENQNIEWSKRHI-UHFFFAOYSA-N
XLogP4.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10292981, Example 87
CID 89763991
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-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 57330626
ethyl 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoate
CID 72189813
3-[5-acetamido-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoic acid
CID 72191059
Methyl 3-[5-amino-6-(1-phenylethylamino)pyrazin-2-yl]benzoate
CID 178311248
N-{5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl}-2,6-difluorobenzamide
CID 11546102
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
2-Methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11503273

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (CID 11502298) is methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The InChIKey is GBENQNIEWSKRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-12(20)11(7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26).
What are the key properties of methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate has a molecular weight of 403.77 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is sourced from PubChem (CID 11502298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).