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

C24H28Cl2FN5O6 — CID 87439461

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

4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 87439461) has the molecular formula C24H28Cl2FN5O6 and a molecular weight of 572.42 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 87439461
• Molecular Formula: C24H28Cl2FN5O6
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.14
• IUPAC Name: 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC(C)N(C)c1cc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)cc(Cl)n1
• InChI: InChI=1S/C24H28Cl2FN5O6/c1-12(2)31(5)20-7-13(6-19(26)28-20)21(33)29-30-22(34)15-8-17(27)18(9-16(15)25)37-10-14-11-38-24(3,4)32(14)23(35)36/h6-9,12,14H,10-11H2,1-5H3,(H,29,33)(H,30,34)(H,35,36)
• InChIKey: HNJOHSVQMINJEX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	3.94
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-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 87439461) is 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-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-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for 4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)N(C)c1cc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)cc(Cl)n1.

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

The InChIKey is HNJOHSVQMINJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN5O6/c1-12(2)31(5)20-7-13(6-19(26)28-20)21(33)29-30-22(34)15-8-17(27)18(9-16(15)25)37-10-14-11-38-24(3,4)32(14)23(35)36/h6-9,12,14H,10-11H2,1-5H3,(H,29,33)(H,30,34)(H,35,36).

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

4-[[5-chloro-4-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 572.42 g/mol, XLogP of 3.94, 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-[[[2-chloro-6-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 87439461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).