3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid

C21H18N6O4 — CID 53245916

IUPAC3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N
InChIInChI=1S/C21H18N6O4/c1-12(2)30-20-14(9-22)8-16(10-23-20)21-25-19(26-31-21)13-3-4-17-15(7-13)11-24-27(17)6-5-18(28)29/h3-4,7-8,10-12H,5-6H2,1-2H3,(H,28,29)
InChIKeyVARZTRJVKPHLLK-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.28
Rot. Bonds7

About 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid

3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (PubChem CID 53245916) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
PubChem CID53245916
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N
InChIInChI=1S/C21H18N6O4/c1-12(2)30-20-14(9-22)8-16(10-23-20)21-25-19(26-31-21)13-3-4-17-15(7-13)11-24-27(17)6-5-18(28)29/h3-4,7-8,10-12H,5-6H2,1-2H3,(H,28,29)
InChIKeyVARZTRJVKPHLLK-UHFFFAOYSA-N
XLogP3.28
TPSA139.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (CID 53245916) is 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is CC(C)Oc1ncc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1C#N.
What is the InChIKey of 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The InChIKey is VARZTRJVKPHLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-12(2)30-20-14(9-22)8-16(10-23-20)21-25-19(26-31-21)13-3-4-17-15(7-13)11-24-27(17)6-5-18(28)29/h3-4,7-8,10-12H,5-6H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 53245916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).