3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid

C30H26FN5O5 — CID 58032491

About 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 58032491) has the molecular formula C30H26FN5O5 and a molecular weight of 555.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 58032491
• Molecular Formula: C30H26FN5O5
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(Cn2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)cn2)cc1
• InChI: InChI=1S/C30H26FN5O5/c1-18-3-8-21(9-4-18)29-34-27(35-41-29)24-12-7-20(13-25(24)31)14-26(30(38)39)33-28(37)22-15-32-36(17-22)16-19-5-10-23(40-2)11-6-19/h3-13,15,17,26H,14,16H2,1-2H3,(H,33,37)(H,38,39)
• InChIKey: VONPGWPQJUESGH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 132.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 58032491) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid is COc1ccc(Cn2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)cn2)cc1.

What is the InChIKey of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is VONPGWPQJUESGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O5/c1-18-3-8-21(9-4-18)29-34-27(35-41-29)24-12-7-20(13-25(24)31)14-26(30(38)39)33-28(37)22-15-32-36(17-22)16-19-5-10-23(40-2)11-6-19/h3-13,15,17,26H,14,16H2,1-2H3,(H,33,37)(H,38,39).

What are the key properties of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid?

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 555.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).