2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid

C19H19F2N3O3 — CID 121447016

IUPAC2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)C1
InChIInChI=1S/C19H19F2N3O3/c20-14-5-12(16-7-22-8-17(23-16)27-13-2-1-3-13)6-15(21)19(14)24-9-11(10-24)4-18(25)26/h5-8,11,13H,1-4,9-10H2,(H,25,26)
InChIKeyLLLZBXLZAIWNCA-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid

2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid (PubChem CID 121447016) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
PubChem CID121447016
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)C1
InChIInChI=1S/C19H19F2N3O3/c20-14-5-12(16-7-22-8-17(23-16)27-13-2-1-3-13)6-15(21)19(14)24-9-11(10-24)4-18(25)26/h5-8,11,13H,1-4,9-10H2,(H,25,26)
InChIKeyLLLZBXLZAIWNCA-UHFFFAOYSA-N
XLogP3.26
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.26
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]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid (CID 121447016) is 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(c2c(F)cc(-c3cncc(OC4CCC4)n3)cc2F)C1.
What is the InChIKey of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The InChIKey is LLLZBXLZAIWNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c20-14-5-12(16-7-22-8-17(23-16)27-13-2-1-3-13)6-15(21)19(14)24-9-11(10-24)4-18(25)26/h5-8,11,13H,1-4,9-10H2,(H,25,26).
What are the key properties of 2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
2-[1-[4-(6-cyclobutyloxypyrazin-2-yl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid has a molecular weight of 375.38 g/mol, XLogP of 3.26, 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]azetidin-3-yl]acetic acid is sourced from PubChem (CID 121447016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).