2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid

C29H30FN3O3 — CID 121347488

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347488) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
• PubChem CID: 121347488
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
• SMILES: CC(N)c1cccc(-c2cc(CCc3ccn(C)n3)cc(COc3ccccc3CC(=O)O)c2)c1F
• InChI: InChI=1S/C29H30FN3O3/c1-19(31)25-7-5-8-26(29(25)30)23-15-20(10-11-24-12-13-33(2)32-24)14-21(16-23)18-36-27-9-4-3-6-22(27)17-28(34)35/h3-9,12-16,19H,10-11,17-18,31H2,1-2H3,(H,34,35)
• InChIKey: DOGZFQPMBHAZQB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid (CID 121347488) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cc(CCc3ccn(C)n3)cc(COc3ccccc3CC(=O)O)c2)c1F.

What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid?

The InChIKey is DOGZFQPMBHAZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19(31)25-7-5-8-26(29(25)30)23-15-20(10-11-24-12-13-33(2)32-24)14-21(16-23)18-36-27-9-4-3-6-22(27)17-28(34)35/h3-9,12-16,19H,10-11,17-18,31H2,1-2H3,(H,34,35).

What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid?

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 487.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).