4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C25H30BrN3O5 — CID 146265852

About 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 146265852) has the molecular formula C25H30BrN3O5 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 146265852
• Molecular Formula: C25H30BrN3O5
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: COc1cc(Br)cnc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)CC(C)(C)C(=O)O)C1
• InChI: InChI=1S/C25H30BrN3O5/c1-15(2)17-8-6-7-9-18(17)25(13-29(14-25)20(30)11-24(3,4)23(32)33)22(31)28-21-19(34-5)10-16(26)12-27-21/h6-10,12,15H,11,13-14H2,1-5H3,(H,32,33)(H,27,28,31)
• InChIKey: AMHDMEAHCATJEV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 146265852) is 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1cc(Br)cnc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)CC(C)(C)C(=O)O)C1.

What is the InChIKey of 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is AMHDMEAHCATJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O5/c1-15(2)17-8-6-7-9-18(17)25(13-29(14-25)20(30)11-24(3,4)23(32)33)22(31)28-21-19(34-5)10-16(26)12-27-21/h6-10,12,15H,11,13-14H2,1-5H3,(H,32,33)(H,27,28,31).

What are the key properties of 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 532.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 146265852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).