3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane

C29H37FN4O4 — CID 145259022

About 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane

3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane (PubChem CID 145259022) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane.

Molecular Properties

• Compound Name: 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane
• PubChem CID: 145259022
• Molecular Formula: C29H37FN4O4
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.28
• IUPAC Name: 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane
• SMILES: CCCC.COc1ccc(F)c(-n2nnc(COc3cccc(CCC(=O)O)c3)c2N2CC3(CCC3)C2)c1
• InChI: InChI=1S/C25H27FN4O4.C4H10/c1-33-18-7-8-20(26)22(13-18)30-24(29-15-25(16-29)10-3-11-25)21(27-28-30)14-34-19-5-2-4-17(12-19)6-9-23(31)32;1-3-4-2/h2,4-5,7-8,12-13H,3,6,9-11,14-16H2,1H3,(H,31,32);3-4H2,1-2H3
• InChIKey: PKILRKZHCKQFBJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane?

The IUPAC name of 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane (CID 145259022) is 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane.

What is the SMILES notation for 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane?

The canonical SMILES for 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane is CCCC.COc1ccc(F)c(-n2nnc(COc3cccc(CCC(=O)O)c3)c2N2CC3(CCC3)C2)c1.

What is the InChIKey of 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane?

The InChIKey is PKILRKZHCKQFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4.C4H10/c1-33-18-7-8-20(26)22(13-18)30-24(29-15-25(16-29)10-3-11-25)21(27-28-30)14-34-19-5-2-4-17(12-19)6-9-23(31)32;1-3-4-2/h2,4-5,7-8,12-13H,3,6,9-11,14-16H2,1H3,(H,31,32);3-4H2,1-2H3.

What are the key properties of 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane?

3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane has a molecular weight of 524.64 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]propanoic acid;butane is sourced from PubChem (CID 145259022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).