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

C32H30FN5O4 — CID 58032422

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

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 58032422) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 58032422
• Molecular Formula: C32H30FN5O4
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(C)n(-c5ccc(C(C)C)cc5)n4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C32H30FN5O4/c1-18(2)22-10-12-24(13-11-22)38-20(4)15-27(36-38)30(39)34-28(32(40)41)17-21-7-14-25(26(33)16-21)29-35-31(42-37-29)23-8-5-19(3)6-9-23/h5-16,18,28H,17H2,1-4H3,(H,34,39)(H,40,41)
• InChIKey: SIZYDMQZCYMMPD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 58032422) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-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-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(C)n(-c5ccc(C(C)C)cc5)n4)C(=O)O)cc3F)no2)cc1.

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

The InChIKey is SIZYDMQZCYMMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4/c1-18(2)22-10-12-24(13-11-22)38-20(4)15-27(36-38)30(39)34-28(32(40)41)17-21-7-14-25(26(33)16-21)29-35-31(42-37-29)23-8-5-19(3)6-9-23/h5-16,18,28H,17H2,1-4H3,(H,34,39)(H,40,41).

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

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 567.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).