2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide

C32H38F2N4O3 — CID 158257791

About 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide

2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide (PubChem CID 158257791) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide
• PubChem CID: 158257791
• Molecular Formula: C32H38F2N4O3
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide
• SMILES: CC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O)c1cncc(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C32H38F2N4O3/c1-20(2)11-28(38-17-24(9-10-29(38)40)16-37-18-32(33,34)19-37)31(41)36-27(12-23(5)39)25-13-26(15-35-14-25)30-21(3)7-6-8-22(30)4/h6-10,13-15,17,20,27-28H,11-12,16,18-19H2,1-5H3,(H,36,41)/t27-,28?/m0/s1
• InChIKey: LRBUJLMXBJMSBV-MBMZGMDYSA-N
• XLogP: 5.40
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide?

The IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide (CID 158257791) is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide.

What is the SMILES notation for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide?

The canonical SMILES for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide is CC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.

What is the InChIKey of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide?

The InChIKey is LRBUJLMXBJMSBV-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-20(2)11-28(38-17-24(9-10-29(38)40)16-37-18-32(33,34)19-37)31(41)36-27(12-23(5)39)25-13-26(15-35-14-25)30-21(3)7-6-8-22(30)4/h6-10,13-15,17,20,27-28H,11-12,16,18-19H2,1-5H3,(H,36,41)/t27-,28?/m0/s1.

What are the key properties of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide?

2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide has a molecular weight of 564.68 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide is sourced from PubChem (CID 158257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).