3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid

C9H9F2N3O2 — CID 156565653

IUPAC3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1CCC(F)(F)C1
InChIInChI=1S/C9H9F2N3O2/c10-9(11)1-4-14(5-9)7-6(8(15)16)12-2-3-13-7/h2-3H,1,4-5H2,(H,15,16)
InChIKeyVNPBOSCULMHMBC-UHFFFAOYSA-N
MW229.19 g/mol
LogP1.02
Rot. Bonds2

About 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid

3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid (PubChem CID 156565653) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
PubChem CID156565653
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1CCC(F)(F)C1
InChIInChI=1S/C9H9F2N3O2/c10-9(11)1-4-14(5-9)7-6(8(15)16)12-2-3-13-7/h2-3H,1,4-5H2,(H,15,16)
InChIKeyVNPBOSCULMHMBC-UHFFFAOYSA-N
XLogP1.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid (CID 156565653) is 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1N1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The InChIKey is VNPBOSCULMHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-9(11)1-4-14(5-9)7-6(8(15)16)12-2-3-13-7/h2-3H,1,4-5H2,(H,15,16).
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 156565653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).