5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid

C9H9F2N3O2 — CID 122057905

IUPAC5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](F)[C@@H](F)C2)cn1
InChIInChI=1S/C9H9F2N3O2/c10-5-3-14(4-6(5)11)8-2-12-7(1-13-8)9(15)16/h1-2,5-6H,3-4H2,(H,15,16)/t5-,6+
InChIKeyZXAKPSDUKQYVPG-OLQVQODUSA-N
MW229.19 g/mol
LogP0.67
Rot. Bonds2

About 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid

5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122057905) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122057905
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](F)[C@@H](F)C2)cn1
InChIInChI=1S/C9H9F2N3O2/c10-5-3-14(4-6(5)11)8-2-12-7(1-13-8)9(15)16/h1-2,5-6H,3-4H2,(H,15,16)/t5-,6+
InChIKeyZXAKPSDUKQYVPG-OLQVQODUSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid (CID 122057905) is 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2C[C@@H](F)[C@@H](F)C2)cn1.
What is the InChIKey of 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is ZXAKPSDUKQYVPG-OLQVQODUSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-5-3-14(4-6(5)11)8-2-12-7(1-13-8)9(15)16/h1-2,5-6H,3-4H2,(H,15,16)/t5-,6+.
What are the key properties of 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid?
5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).