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

C34H32F2N6O6 — CID 68590869

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

2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 68590869) has the molecular formula C34H32F2N6O6 and a molecular weight of 658.66 g/mol. Its IUPAC name is 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 68590869
• Molecular Formula: C34H32F2N6O6
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.24
• IUPAC Name: 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1cc(Cn2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)cn2)ccc1F
• InChI: InChI=1S/C34H32F2N6O6/c1-19-13-21(6-12-26(19)35)17-42-18-23(16-37-42)30(43)39-28(32(44)45)15-20-5-11-25(27(36)14-20)29-40-31(48-41-29)22-7-9-24(10-8-22)38-33(46)47-34(2,3)4/h5-14,16,18,28H,15,17H2,1-4H3,(H,38,46)(H,39,43)(H,44,45)
• InChIKey: JUCSFJRZLAAAQL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 161.47 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	658.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 68590869) is 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

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

The canonical SMILES for 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cc(Cn2cc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)cn2)ccc1F.

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

The InChIKey is JUCSFJRZLAAAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N6O6/c1-19-13-21(6-12-26(19)35)17-42-18-23(16-37-42)30(43)39-28(32(44)45)15-20-5-11-25(27(36)14-20)29-40-31(48-41-29)22-7-9-24(10-8-22)38-33(46)47-34(2,3)4/h5-14,16,18,28H,15,17H2,1-4H3,(H,38,46)(H,39,43)(H,44,45).

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

2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 658.66 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(4-fluoro-3-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 68590869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).