3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid

C23H20FN5O4 — CID 59179748

About 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid

3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid (PubChem CID 59179748) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid
• PubChem CID: 59179748
• Molecular Formula: C23H20FN5O4
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid
• SMILES: CC(C)Oc1ncc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1C#N
• InChI: InChI=1S/C23H20FN5O4/c1-12(2)32-22-14(9-25)8-15(10-26-22)23-27-21(28-33-23)16-5-6-17(24)19-13(4-7-18(30)31)11-29(3)20(16)19/h5-6,8,10-12H,4,7H2,1-3H3,(H,30,31)
• InChIKey: IMDDZOWRGASHOZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?

The IUPAC name of 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid (CID 59179748) is 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?

The canonical SMILES for 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid is CC(C)Oc1ncc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1C#N.

What is the InChIKey of 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?

The InChIKey is IMDDZOWRGASHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-12(2)32-22-14(9-25)8-15(10-26-22)23-27-21(28-33-23)16-5-6-17(24)19-13(4-7-18(30)31)11-29(3)20(16)19/h5-6,8,10-12H,4,7H2,1-3H3,(H,30,31).

What are the key properties of 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?

3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid has a molecular weight of 449.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 59179748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).