4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C23H25Cl2FN4O7 — CID 87439429

About 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 87439429) has the molecular formula C23H25Cl2FN4O7 and a molecular weight of 559.38 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 87439429
• Molecular Formula: C23H25Cl2FN4O7
• Molecular Weight: 559.38 g/mol
• Exact Mass: 558.11
• IUPAC Name: 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC(C)Oc1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)nc1Cl
• InChI: InChI=1S/C23H25Cl2FN4O7/c1-11(2)37-17-6-5-16(27-19(17)25)21(32)29-28-20(31)13-7-15(26)18(8-14(13)24)35-9-12-10-36-23(3,4)30(12)22(33)34/h5-8,11-12H,9-10H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)
• InChIKey: FPCRPNGLAJJQCX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.38
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 87439429) is 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)Oc1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)nc1Cl.

What is the InChIKey of 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is FPCRPNGLAJJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O7/c1-11(2)37-17-6-5-16(27-19(17)25)21(32)29-28-20(31)13-7-15(26)18(8-14(13)24)35-9-12-10-36-23(3,4)30(12)22(33)34/h5-8,11-12H,9-10H2,1-4H3,(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 559.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[[(6-chloro-5-propan-2-yloxypyridine-2-carbonyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 87439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).