3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid

C25H31F2N3O4 — CID 166512726

About 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 166512726) has the molecular formula C25H31F2N3O4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 166512726
• Molecular Formula: C25H31F2N3O4
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.23
• IUPAC Name: 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CC(C)(C)C(=O)O)C2)c(OC(F)F)n1
• InChI: InChI=1S/C25H31F2N3O4/c1-15(2)17-8-6-7-9-18(17)25(13-30(14-25)12-24(4,5)22(32)33)21(31)29-19-11-10-16(3)28-20(19)34-23(26)27/h6-11,15,23H,12-14H2,1-5H3,(H,29,31)(H,32,33)
• InChIKey: PZPXXGAEUNUCLH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid (CID 166512726) is 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid is Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CC(C)(C)C(=O)O)C2)c(OC(F)F)n1.

What is the InChIKey of 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is PZPXXGAEUNUCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O4/c1-15(2)17-8-6-7-9-18(17)25(13-30(14-25)12-24(4,5)22(32)33)21(31)29-19-11-10-16(3)28-20(19)34-23(26)27/h6-11,15,23H,12-14H2,1-5H3,(H,29,31)(H,32,33).

What are the key properties of 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid?

3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 475.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166512726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).