3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C21H22FN3O4 — CID 129094553

IUPAC3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C21H22FN3O4/c1-11(2)15-6-16(19(28-4)8-18(15)22)13-5-14(10-23-9-13)17(7-20(26)27)21-25-24-12(3)29-21/h5-6,8-11,17H,7H2,1-4H3,(H,26,27)
InChIKeyNHTPZZXBQPOMDP-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.32
Rot. Bonds7

About 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 129094553) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID129094553
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(F)c(C(C)C)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C21H22FN3O4/c1-11(2)15-6-16(19(28-4)8-18(15)22)13-5-14(10-23-9-13)17(7-20(26)27)21-25-24-12(3)29-21/h5-6,8-11,17H,7H2,1-4H3,(H,26,27)
InChIKeyNHTPZZXBQPOMDP-UHFFFAOYSA-N
XLogP4.32
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 129094553) is 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1cc(F)c(C(C)C)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is NHTPZZXBQPOMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-11(2)15-6-16(19(28-4)8-18(15)22)13-5-14(10-23-9-13)17(7-20(26)27)21-25-24-12(3)29-21/h5-6,8-11,17H,7H2,1-4H3,(H,26,27).
What are the key properties of 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 399.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).