(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid

C32H38FN3O4 — CID 158835118

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (PubChem CID 158835118) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
• PubChem CID: 158835118
• Molecular Formula: C32H38FN3O4
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.28
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
• SMILES: Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1
• InChI: InChI=1S/C32H38FN3O4/c1-20(2)10-28(36-17-23(8-9-30(36)38)16-35-18-27(33)19-35)29(37)12-24(13-31(39)40)25-11-26(15-34-14-25)32-21(3)6-5-7-22(32)4/h5-9,11,14-15,17,20,24,27-28H,10,12-13,16,18-19H2,1-4H3,(H,39,40)/t24-,28?/m0/s1
• InChIKey: HESZAMWYRIUTGT-ZZDYIDRTSA-N
• XLogP: 5.49
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid (CID 158835118) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid.

What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)CC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1.

What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?

The InChIKey is HESZAMWYRIUTGT-ZZDYIDRTSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-20(2)10-28(36-17-23(8-9-30(36)38)16-35-18-27(33)19-35)29(37)12-24(13-31(39)40)25-11-26(15-34-14-25)32-21(3)6-5-7-22(32)4/h5-9,11,14-15,17,20,24,27-28H,10,12-13,16,18-19H2,1-4H3,(H,39,40)/t24-,28?/m0/s1.

What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid?

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid has a molecular weight of 547.67 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 158835118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).