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

C21H23F2N3O3 — CID 121447129

IUPAC2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O3/c22-16-9-14(18-11-24-12-19(25-18)29-15-2-1-3-15)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-13,15H,1-8H2,(H,27,28)
InChIKeyATQBYSQDMTUZAF-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.04
Rot. Bonds6

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

2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447129) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447129
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C21H23F2N3O3/c22-16-9-14(18-11-24-12-19(25-18)29-15-2-1-3-15)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-13,15H,1-8H2,(H,27,28)
InChIKeyATQBYSQDMTUZAF-UHFFFAOYSA-N
XLogP4.04
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447129) is 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is ATQBYSQDMTUZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c22-16-9-14(18-11-24-12-19(25-18)29-15-2-1-3-15)10-17(23)21(16)26-6-4-13(5-7-26)8-20(27)28/h9-13,15H,1-8H2,(H,27,28).
What are the key properties of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).