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

C20H15F2N3O3 — CID 11494694

IUPACmethyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(C)c1
InChIInChI=1S/C20H15F2N3O3/c1-11-8-12(20(27)28-2)6-7-13(11)16-9-24-17(10-23-16)25-19(26)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,24,25,26)
InChIKeySIERIJXTFJRETQ-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.77
Rot. Bonds4

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

methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate (PubChem CID 11494694) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
PubChem CID11494694
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(C)c1
InChIInChI=1S/C20H15F2N3O3/c1-11-8-12(20(27)28-2)6-7-13(11)16-9-24-17(10-23-16)25-19(26)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,24,25,26)
InChIKeySIERIJXTFJRETQ-UHFFFAOYSA-N
XLogP3.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate (CID 11494694) is methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(C)c1.
What is the InChIKey of methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate?
The InChIKey is SIERIJXTFJRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c1-11-8-12(20(27)28-2)6-7-13(11)16-9-24-17(10-23-16)25-19(26)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate?
methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate has a molecular weight of 383.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate is sourced from PubChem (CID 11494694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).