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

C20H20F2N2O3 — CID 121446427

IUPAC2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-14(17-2-1-3-18(23-17)27-11-12-4-5-12)8-16(22)20(15)24-9-13(10-24)6-19(25)26/h1-3,7-8,12-13H,4-6,9-11H2,(H,25,26)
InChIKeyVDEFEACPHJSCKF-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.73
Rot. Bonds7

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

2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid (PubChem CID 121446427) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid
PubChem CID121446427
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-14(17-2-1-3-18(23-17)27-11-12-4-5-12)8-16(22)20(15)24-9-13(10-24)6-19(25)26/h1-3,7-8,12-13H,4-6,9-11H2,(H,25,26)
InChIKeyVDEFEACPHJSCKF-UHFFFAOYSA-N
XLogP3.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.73
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-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid (CID 121446427) is 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2F)C1.
What is the InChIKey of 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The InChIKey is VDEFEACPHJSCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-7-14(17-2-1-3-18(23-17)27-11-12-4-5-12)8-16(22)20(15)24-9-13(10-24)6-19(25)26/h1-3,7-8,12-13H,4-6,9-11H2,(H,25,26).
What are the key properties of 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid has a molecular weight of 374.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 121446427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).