4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid

C21H19ClFN5O4 — CID 53247615

About 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid

4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid (PubChem CID 53247615) has the molecular formula C21H19ClFN5O4 and a molecular weight of 459.87 g/mol. Its IUPAC name is 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid
• PubChem CID: 53247615
• Molecular Formula: C21H19ClFN5O4
• Molecular Weight: 459.87 g/mol
• Exact Mass: 459.11
• IUPAC Name: 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid
• SMILES: CC(C)Oc1ncc(-c2nc(-c3cc4cnn(CCCC(=O)O)c4cc3F)no2)cc1Cl
• InChI: InChI=1S/C21H19ClFN5O4/c1-11(2)31-21-15(22)7-13(9-24-21)20-26-19(27-32-20)14-6-12-10-25-28(5-3-4-18(29)30)17(12)8-16(14)23/h6-11H,3-5H2,1-2H3,(H,29,30)
• InChIKey: ROTQEBGVNYONEE-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid?

The IUPAC name of 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid (CID 53247615) is 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid.

What is the SMILES notation for 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid?

The canonical SMILES for 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid is CC(C)Oc1ncc(-c2nc(-c3cc4cnn(CCCC(=O)O)c4cc3F)no2)cc1Cl.

What is the InChIKey of 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid?

The InChIKey is ROTQEBGVNYONEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4/c1-11(2)31-21-15(22)7-13(9-24-21)20-26-19(27-32-20)14-6-12-10-25-28(5-3-4-18(29)30)17(12)8-16(14)23/h6-11H,3-5H2,1-2H3,(H,29,30).

What are the key properties of 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid?

4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid has a molecular weight of 459.87 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid is sourced from PubChem (CID 53247615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).