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

C22H19F2N3O4 — CID 11661861

IUPAC2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate
SMILESCOCCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C22H19F2N3O4/c1-13-6-7-14(22(29)31-9-8-30-2)10-15(13)18-11-26-19(12-25-18)27-21(28)20-16(23)4-3-5-17(20)24/h3-7,10-12H,8-9H2,1-2H3,(H,26,27,28)
InChIKeyCHKZTBGJJNQBGX-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.79
Rot. Bonds7

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

2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate (PubChem CID 11661861) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate
PubChem CID11661861
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate
SMILESCOCCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1
InChIInChI=1S/C22H19F2N3O4/c1-13-6-7-14(22(29)31-9-8-30-2)10-15(13)18-11-26-19(12-25-18)27-21(28)20-16(23)4-3-5-17(20)24/h3-7,10-12H,8-9H2,1-2H3,(H,26,27,28)
InChIKeyCHKZTBGJJNQBGX-UHFFFAOYSA-N
XLogP3.79
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The IUPAC name of 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate (CID 11661861) is 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate is COCCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c1.
What is the InChIKey of 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The InChIKey is CHKZTBGJJNQBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-13-6-7-14(22(29)31-9-8-30-2)10-15(13)18-11-26-19(12-25-18)27-21(28)20-16(23)4-3-5-17(20)24/h3-7,10-12H,8-9H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate?
2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate has a molecular weight of 427.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate is sourced from PubChem (CID 11661861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).