1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid

C41H40FN3O4S — CID 159260301

About 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid

1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid (PubChem CID 159260301) has the molecular formula C41H40FN3O4S and a molecular weight of 689.85 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid
• PubChem CID: 159260301
• Molecular Formula: C41H40FN3O4S
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.27
• IUPAC Name: 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid
• SMILES: CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(CCC)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1
• InChI: InChI=1S/C41H40FN3O4S/c1-3-5-26-7-11-28(12-8-26)30-15-17-35(36(42)20-30)32-22-43-39(44-23-32)29-13-9-27(10-14-29)19-31(40(47)45-24-33(25-45)41(48)49)21-37(46)38-18-16-34(50-38)6-4-2/h7-18,20,22-23,31,33H,3-6,19,21,24-25H2,1-2H3,(H,48,49)/t31-/m1/s1
• InChIKey: KWKNWFBJKZQVHJ-WJOKGBTCSA-N
• XLogP: 8.56
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid (CID 159260301) is 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid is CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(CCC)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)c(F)c2)cc1.

What is the InChIKey of 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid?

The InChIKey is KWKNWFBJKZQVHJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H40FN3O4S/c1-3-5-26-7-11-28(12-8-26)30-15-17-35(36(42)20-30)32-22-43-39(44-23-32)29-13-9-27(10-14-29)19-31(40(47)45-24-33(25-45)41(48)49)21-37(46)38-18-16-34(50-38)6-4-2/h7-18,20,22-23,31,33H,3-6,19,21,24-25H2,1-2H3,(H,48,49)/t31-/m1/s1.

What are the key properties of 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid?

1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid has a molecular weight of 689.85 g/mol, XLogP of 8.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159260301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).