(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid

C17H17ClFN3O4 — CID 99781236

About (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid

(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 99781236) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
• PubChem CID: 99781236
• Molecular Formula: C17H17ClFN3O4
• Molecular Weight: 381.79 g/mol
• Exact Mass: 381.09
• IUPAC Name: (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
• SMILES: CCCn1nc(C(=O)N[C@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1=O
• InChI: InChI=1S/C17H17ClFN3O4/c1-2-7-22-15(23)6-5-13(21-22)17(26)20-14(9-16(24)25)10-3-4-11(18)12(19)8-10/h3-6,8,14H,2,7,9H2,1H3,(H,20,26)(H,24,25)/t14-/m1/s1
• InChIKey: TYZXFLBMDXKFHR-CQSZACIVSA-N
• XLogP: 2.39
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.79
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?

The IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid (CID 99781236) is (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?

The canonical SMILES for (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid is CCCn1nc(C(=O)N[C@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1=O.

What is the InChIKey of (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?

The InChIKey is TYZXFLBMDXKFHR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-2-7-22-15(23)6-5-13(21-22)17(26)20-14(9-16(24)25)10-3-4-11(18)12(19)8-10/h3-6,8,14H,2,7,9H2,1H3,(H,20,26)(H,24,25)/t14-/m1/s1.

What are the key properties of (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?

(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 381.79 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 99781236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).