2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C21H23F2N3O2 — CID 121447031

IUPAC2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-16-9-15(19-12-24-11-18(25-19)14-2-1-3-14)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-14H,1-8H2,(H,27,28)
InChIKeyZFPCOVCBRAHLKP-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.38
Rot. Bonds5

About 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447031) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447031
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-16-9-15(19-12-24-11-18(25-19)14-2-1-3-14)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-14H,1-8H2,(H,27,28)
InChIKeyZFPCOVCBRAHLKP-UHFFFAOYSA-N
XLogP4.38
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447031) is 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(C4CCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is ZFPCOVCBRAHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c22-16-9-15(19-12-24-11-18(25-19)14-2-1-3-14)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-14H,1-8H2,(H,27,28).
What are the key properties of 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 387.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclobutylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).