1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9ClF3N3O3 — CID 107371538

IUPAC1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cnc(Cl)cn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9ClF3N3O3/c12-7-4-16-6(3-17-7)8(19)18-2-1-10(5-18,9(20)21)11(13,14)15/h3-4H,1-2,5H2,(H,20,21)
InChIKeyIXGCYHGIQGXNGW-UHFFFAOYSA-N
MW323.66 g/mol
LogP1.61
Rot. Bonds2

About 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 107371538) has the molecular formula C11H9ClF3N3O3 and a molecular weight of 323.66 g/mol. Its IUPAC name is 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID107371538
Molecular FormulaC11H9ClF3N3O3
Molecular Weight323.66 g/mol
Exact Mass323.03
IUPAC Name1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cnc(Cl)cn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9ClF3N3O3/c12-7-4-16-6(3-17-7)8(19)18-2-1-10(5-18,9(20)21)11(13,14)15/h3-4H,1-2,5H2,(H,20,21)
InChIKeyIXGCYHGIQGXNGW-UHFFFAOYSA-N
XLogP1.61
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 107371538) is 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1cnc(Cl)cn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IXGCYHGIQGXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3/c12-7-4-16-6(3-17-7)8(19)18-2-1-10(5-18,9(20)21)11(13,14)15/h3-4H,1-2,5H2,(H,20,21).
What are the key properties of 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.66 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrazine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107371538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).