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

C35H32FN5O7 — CID 68603479

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cncc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C35H32FN5O7/c1-35(2,3)47-34(45)38-25-10-6-22(7-11-25)32-40-30(41-48-32)27-14-5-20(15-28(27)36)16-29(33(43)44)39-31(42)24-17-23(18-37-19-24)21-8-12-26(46-4)13-9-21/h5-15,17-19,29H,16H2,1-4H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyOBZBBRFIQFKLLB-UHFFFAOYSA-N
MW653.67 g/mol
LogP6.39
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 68603479) 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-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid
PubChem CID68603479
Molecular FormulaC35H32FN5O7
Molecular Weight653.67 g/mol
Exact Mass653.23
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cncc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C35H32FN5O7/c1-35(2,3)47-34(45)38-25-10-6-22(7-11-25)32-40-30(41-48-32)27-14-5-20(15-28(27)36)16-29(33(43)44)39-31(42)24-17-23(18-37-19-24)21-8-12-26(46-4)13-9-21/h5-15,17-19,29H,16H2,1-4H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyOBZBBRFIQFKLLB-UHFFFAOYSA-N
XLogP6.39
TPSA165.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid (CID 68603479) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid is COc1ccc(-c2cncc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is OBZBBRFIQFKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O7/c1-35(2,3)47-34(45)38-25-10-6-22(7-11-25)32-40-30(41-48-32)27-14-5-20(15-28(27)36)16-29(33(43)44)39-31(42)24-17-23(18-37-19-24)21-8-12-26(46-4)13-9-21/h5-15,17-19,29H,16H2,1-4H3,(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-[[5-(4-methoxyphenyl)pyridine-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-[[5-(4-methoxyphenyl)pyridine-3-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-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68603479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).