3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid

C31H28FN7O6 — CID 67380372

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-n5ccnc5)nc4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C31H28FN7O6/c1-31(2,3)44-30(43)35-21-8-5-19(6-9-21)28-37-26(38-45-28)22-10-4-18(14-23(22)32)15-24(29(41)42)36-27(40)20-7-11-25(34-16-20)39-13-12-33-17-39/h4-14,16-17,24H,15H2,1-3H3,(H,35,43)(H,36,40)(H,41,42)
InChIKeyHJPFKYFULGGTNE-UHFFFAOYSA-N
MW613.61 g/mol
LogP4.90
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid (PubChem CID 67380372) has the molecular formula C31H28FN7O6 and a molecular weight of 613.61 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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid
PubChem CID67380372
Molecular FormulaC31H28FN7O6
Molecular Weight613.61 g/mol
Exact Mass613.21
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-n5ccnc5)nc4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C31H28FN7O6/c1-31(2,3)44-30(43)35-21-8-5-19(6-9-21)28-37-26(38-45-28)22-10-4-18(14-23(22)32)15-24(29(41)42)36-27(40)20-7-11-25(34-16-20)39-13-12-33-17-39/h4-14,16-17,24H,15H2,1-3H3,(H,35,43)(H,36,40)(H,41,42)
InChIKeyHJPFKYFULGGTNE-UHFFFAOYSA-N
XLogP4.90
TPSA174.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(6-imidazol-1-ylpyridine-3-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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid (CID 67380372) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-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-[(6-imidazol-1-ylpyridine-3-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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-n5ccnc5)nc4)C(=O)O)cc3F)no2)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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is HJPFKYFULGGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O6/c1-31(2,3)44-30(43)35-21-8-5-19(6-9-21)28-37-26(38-45-28)22-10-4-18(14-23(22)32)15-24(29(41)42)36-27(40)20-7-11-25(34-16-20)39-13-12-33-17-39/h4-14,16-17,24H,15H2,1-3H3,(H,35,43)(H,36,40)(H,41,42).
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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 613.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67380372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).