4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid

C32H26FN3O5 — CID 90298465

About 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid

4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid (PubChem CID 90298465) has the molecular formula C32H26FN3O5 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid
• PubChem CID: 90298465
• Molecular Formula: C32H26FN3O5
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(Oc4cc(F)ccc4C(=O)O)cc3)cc2)cnn1C)c1ccccc1
• InChI: InChI=1S/C32H26FN3O5/c1-20(21-6-4-3-5-7-21)40-32(39)35-30-28(19-34-36(30)2)24-10-8-22(9-11-24)23-12-15-26(16-13-23)41-29-18-25(33)14-17-27(29)31(37)38/h3-20H,1-2H3,(H,35,39)(H,37,38)/t20-/m1/s1
• InChIKey: HHIPTSZQUSLVQR-HXUWFJFHSA-N
• XLogP: 7.69
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid?

The IUPAC name of 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid (CID 90298465) is 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid.

What is the SMILES notation for 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid?

The canonical SMILES for 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(Oc4cc(F)ccc4C(=O)O)cc3)cc2)cnn1C)c1ccccc1.

What is the InChIKey of 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid?

The InChIKey is HHIPTSZQUSLVQR-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H26FN3O5/c1-20(21-6-4-3-5-7-21)40-32(39)35-30-28(19-34-36(30)2)24-10-8-22(9-11-24)23-12-15-26(16-13-23)41-29-18-25(33)14-17-27(29)31(37)38/h3-20H,1-2H3,(H,35,39)(H,37,38)/t20-/m1/s1.

What are the key properties of 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid?

4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid has a molecular weight of 551.57 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 90298465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).