5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid

C11H13F2N3O3 — CID 166285813

IUPAC5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2COCCC2(F)F)cn1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)1-2-19-6-7(11)3-15-9-5-14-8(4-16-9)10(17)18/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyUGXJOZOQSPSBEC-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.26
Rot. Bonds4

About 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid

5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 166285813) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid
PubChem CID166285813
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2COCCC2(F)F)cn1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)1-2-19-6-7(11)3-15-9-5-14-8(4-16-9)10(17)18/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyUGXJOZOQSPSBEC-UHFFFAOYSA-N
XLogP1.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid (CID 166285813) is 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2COCCC2(F)F)cn1.
What is the InChIKey of 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is UGXJOZOQSPSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)1-2-19-6-7(11)3-15-9-5-14-8(4-16-9)10(17)18/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18).
What are the key properties of 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid?
5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166285813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).