4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid

C24H21ClFN3O4 — CID 67958666

About 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 67958666) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 67958666
• Molecular Formula: C24H21ClFN3O4
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.12
• IUPAC Name: 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: CC(NC(=O)c1cc(Cl)cnc1N1CC(Oc2ccc(F)cc2)C1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H21ClFN3O4/c1-14(15-2-4-16(5-3-15)24(31)32)28-23(30)21-10-17(25)11-27-22(21)29-12-20(13-29)33-19-8-6-18(26)7-9-19/h2-11,14,20H,12-13H2,1H3,(H,28,30)(H,31,32)
• InChIKey: DQWSERDQBQNPSV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 67958666) is 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(Cl)cnc1N1CC(Oc2ccc(F)cc2)C1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is DQWSERDQBQNPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-14(15-2-4-16(5-3-15)24(31)32)28-23(30)21-10-17(25)11-27-22(21)29-12-20(13-29)33-19-8-6-18(26)7-9-19/h2-11,14,20H,12-13H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 469.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 67958666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).