5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid

C11H13F2N3O2 — CID 122057113

IUPAC5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC(F)(F)C2)cn1
InChIInChI=1S/C11H13F2N3O2/c12-11(13)2-1-7(3-11)4-15-9-6-14-8(5-16-9)10(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeyZRQBMGOFOWRGKD-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.02
Rot. Bonds4

About 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid

5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 122057113) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID122057113
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC(F)(F)C2)cn1
InChIInChI=1S/C11H13F2N3O2/c12-11(13)2-1-7(3-11)4-15-9-6-14-8(5-16-9)10(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeyZRQBMGOFOWRGKD-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid (CID 122057113) is 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2CCC(F)(F)C2)cn1.
What is the InChIKey of 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is ZRQBMGOFOWRGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c12-11(13)2-1-7(3-11)4-15-9-6-14-8(5-16-9)10(17)18/h5-7H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid?
5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluorocyclopentyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).