6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

C18H10Cl2F3N3O3 — CID 66877908

IUPAC6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H10Cl2F3N3O3/c19-11-5-4-9(7-12(11)20)13-16(29-8-10-3-1-2-6-24-10)26-15(18(21,22)23)14(25-13)17(27)28/h1-7H,8H2,(H,27,28)
InChIKeyYVSAYILKIAPZEK-UHFFFAOYSA-N
MW444.20 g/mol
LogP5.14
Rot. Bonds5

About 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (PubChem CID 66877908) has the molecular formula C18H10Cl2F3N3O3 and a molecular weight of 444.20 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
PubChem CID66877908
Molecular FormulaC18H10Cl2F3N3O3
Molecular Weight444.20 g/mol
Exact Mass443.01
IUPAC Name6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H10Cl2F3N3O3/c19-11-5-4-9(7-12(11)20)13-16(29-8-10-3-1-2-6-24-10)26-15(18(21,22)23)14(25-13)17(27)28/h1-7H,8H2,(H,27,28)
InChIKeyYVSAYILKIAPZEK-UHFFFAOYSA-N
XLogP5.14
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.20
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (CID 66877908) is 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The InChIKey is YVSAYILKIAPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O3/c19-11-5-4-9(7-12(11)20)13-16(29-8-10-3-1-2-6-24-10)26-15(18(21,22)23)14(25-13)17(27)28/h1-7H,8H2,(H,27,28).
What are the key properties of 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid has a molecular weight of 444.20 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66877908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).