5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one

C23H22BrF2N3O3 — CID 58360778

About 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one

5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 58360778) has the molecular formula C23H22BrF2N3O3 and a molecular weight of 506.35 g/mol. Its IUPAC name is 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one
• PubChem CID: 58360778
• Molecular Formula: C23H22BrF2N3O3
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.08
• IUPAC Name: 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one
• SMILES: NCCCOCC(=O)c1cn(Cc2cccnc2)c(=O)c(F)c1Cc1ccc(Br)cc1F
• InChI: InChI=1S/C23H22BrF2N3O3/c24-17-5-4-16(20(25)10-17)9-18-19(21(30)14-32-8-2-6-27)13-29(23(31)22(18)26)12-15-3-1-7-28-11-15/h1,3-5,7,10-11,13H,2,6,8-9,12,14,27H2
• InChIKey: WHGIUEPFXJJKPQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one?

The IUPAC name of 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 58360778) is 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one.

What is the SMILES notation for 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one?

The canonical SMILES for 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one is NCCCOCC(=O)c1cn(Cc2cccnc2)c(=O)c(F)c1Cc1ccc(Br)cc1F.

What is the InChIKey of 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one?

The InChIKey is WHGIUEPFXJJKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N3O3/c24-17-5-4-16(20(25)10-17)9-18-19(21(30)14-32-8-2-6-27)13-29(23(31)22(18)26)12-15-3-1-7-28-11-15/h1,3-5,7,10-11,13H,2,6,8-9,12,14,27H2.

What are the key properties of 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one?

5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 506.35 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 58360778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).