2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid

C22H24N4O4 — CID 59567867

IUPAC2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
SMILESCc1cc(-c2ccc(OC3CN(Cc4nc(C(C)C)no4)C3)cn2)ccc1C(=O)O
InChIInChI=1S/C22H24N4O4/c1-13(2)21-24-20(30-25-21)12-26-10-17(11-26)29-16-5-7-19(23-9-16)15-4-6-18(22(27)28)14(3)8-15/h4-9,13,17H,10-12H2,1-3H3,(H,27,28)
InChIKeyRKKYJEHIFVWQRU-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.52
Rot. Bonds7

About 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid

2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid (PubChem CID 59567867) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
PubChem CID59567867
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid
SMILESCc1cc(-c2ccc(OC3CN(Cc4nc(C(C)C)no4)C3)cn2)ccc1C(=O)O
InChIInChI=1S/C22H24N4O4/c1-13(2)21-24-20(30-25-21)12-26-10-17(11-26)29-16-5-7-19(23-9-16)15-4-6-18(22(27)28)14(3)8-15/h4-9,13,17H,10-12H2,1-3H3,(H,27,28)
InChIKeyRKKYJEHIFVWQRU-UHFFFAOYSA-N
XLogP3.52
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
The IUPAC name of 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid (CID 59567867) is 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid is Cc1cc(-c2ccc(OC3CN(Cc4nc(C(C)C)no4)C3)cn2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
The InChIKey is RKKYJEHIFVWQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(2)21-24-20(30-25-21)12-26-10-17(11-26)29-16-5-7-19(23-9-16)15-4-6-18(22(27)28)14(3)8-15/h4-9,13,17H,10-12H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid?
2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]oxy-2-pyridinyl]benzoic acid is sourced from PubChem (CID 59567867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).