3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid

C35H32FN5O7 — CID 90206223

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid (PubChem CID 90206223) has the molecular formula C35H32FN5O7 and a molecular weight of 653.67 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid
• PubChem CID: 90206223
• Molecular Formula: C35H32FN5O7
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.23
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(-c2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)ccn2)cc1
• InChI: InChI=1S/C35H32FN5O7/c1-35(2,3)47-34(45)38-24-10-6-22(7-11-24)32-40-30(41-48-32)26-14-5-20(17-27(26)36)18-29(33(43)44)39-31(42)23-15-16-37-28(19-23)21-8-12-25(46-4)13-9-21/h5-17,19,29H,18H2,1-4H3,(H,38,45)(H,39,42)(H,43,44)
• InChIKey: GQGCTCHGFAWSRB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 165.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid (CID 90206223) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid is COc1ccc(-c2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)ccn2)cc1.

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

The InChIKey is GQGCTCHGFAWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O7/c1-35(2,3)47-34(45)38-24-10-6-22(7-11-24)32-40-30(41-48-32)26-14-5-20(17-27(26)36)18-29(33(43)44)39-31(42)23-15-16-37-28(19-23)21-8-12-25(46-4)13-9-21/h5-17,19,29H,18H2,1-4H3,(H,38,45)(H,39,42)(H,43,44).

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

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid has a molecular weight of 653.67 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methoxyphenyl)pyridine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90206223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).