methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

C19H13ClF3N3O3 — CID 87658029

IUPACmethyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccnc2Cl)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H13ClF3N3O3/c1-10-14(13-7-4-8-24-16(13)20)25-15(18(28)29-2)17(27)26(10)12-6-3-5-11(9-12)19(21,22)23/h3-9H,1-2H3
InChIKeyBBNTWXLIDVRTFH-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.06
Rot. Bonds3

About methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (PubChem CID 87658029) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
PubChem CID87658029
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Namemethyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccnc2Cl)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H13ClF3N3O3/c1-10-14(13-7-4-8-24-16(13)20)25-15(18(28)29-2)17(27)26(10)12-6-3-5-11(9-12)19(21,22)23/h3-9H,1-2H3
InChIKeyBBNTWXLIDVRTFH-UHFFFAOYSA-N
XLogP4.06
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (CID 87658029) is methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2cccnc2Cl)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The InChIKey is BBNTWXLIDVRTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-10-14(13-7-4-8-24-16(13)20)25-15(18(28)29-2)17(27)26(10)12-6-3-5-11(9-12)19(21,22)23/h3-9H,1-2H3.
What are the key properties of methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate has a molecular weight of 423.78 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-3-pyridinyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 87658029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).