4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one

C22H25BrFNO4 — CID 58360705

About 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one

4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one (PubChem CID 58360705) has the molecular formula C22H25BrFNO4 and a molecular weight of 466.35 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
• PubChem CID: 58360705
• Molecular Formula: C22H25BrFNO4
• Molecular Weight: 466.35 g/mol
• Exact Mass: 465.10
• IUPAC Name: 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
• SMILES: Cc1c(Cc2ccc(Br)cc2F)c(C(=O)COC[C@H](C)O)cn(CC2CC2)c1=O
• InChI: InChI=1S/C22H25BrFNO4/c1-13(26)11-29-12-21(27)19-10-25(9-15-3-4-15)22(28)14(2)18(19)7-16-5-6-17(23)8-20(16)24/h5-6,8,10,13,15,26H,3-4,7,9,11-12H2,1-2H3/t13-/m0/s1
• InChIKey: JDKXVFVGMSSBAC-ZDUSSCGKSA-N
• XLogP: 3.64
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.35
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one?

The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one (CID 58360705) is 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one.

What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one?

The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one is Cc1c(Cc2ccc(Br)cc2F)c(C(=O)COC[C@H](C)O)cn(CC2CC2)c1=O.

What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one?

The InChIKey is JDKXVFVGMSSBAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25BrFNO4/c1-13(26)11-29-12-21(27)19-10-25(9-15-3-4-15)22(28)14(2)18(19)7-16-5-6-17(23)8-20(16)24/h5-6,8,10,13,15,26H,3-4,7,9,11-12H2,1-2H3/t13-/m0/s1.

What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one?

4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one has a molecular weight of 466.35 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one is sourced from PubChem (CID 58360705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).