methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate

C13H9ClF3N3O2 — CID 162520378

IUPACmethyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1N
InChIInChI=1S/C13H9ClF3N3O2/c1-22-13(21)10-12(18)19-4-7(20-10)8-5(11(16)17)2-3-6(14)9(8)15/h2-4,11H,1H3,(H2,18,19)
InChIKeyARCKSDAAORHTRZ-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.24
Rot. Bonds3

About methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate

methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate (PubChem CID 162520378) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate
PubChem CID162520378
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Namemethyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1N
InChIInChI=1S/C13H9ClF3N3O2/c1-22-13(21)10-12(18)19-4-7(20-10)8-5(11(16)17)2-3-6(14)9(8)15/h2-4,11H,1H3,(H2,18,19)
InChIKeyARCKSDAAORHTRZ-UHFFFAOYSA-N
XLogP3.24
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate (CID 162520378) is methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1N.
What is the InChIKey of methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate?
The InChIKey is ARCKSDAAORHTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-22-13(21)10-12(18)19-4-7(20-10)8-5(11(16)17)2-3-6(14)9(8)15/h2-4,11H,1H3,(H2,18,19).
What are the key properties of methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate has a molecular weight of 331.68 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 162520378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).