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

C24H29ClFN5O6 — CID 67546425

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

4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67546425) has the molecular formula C24H29ClFN5O6 and a molecular weight of 537.98 g/mol. Its IUPAC name is 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 67546425
• Molecular Formula: C24H29ClFN5O6
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC(C)N(C)c1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)cn1
• InChI: InChI=1S/C24H29ClFN5O6/c1-13(2)30(5)20-7-6-14(10-27-20)21(32)28-29-22(33)16-8-18(26)19(9-17(16)25)36-11-15-12-37-24(3,4)31(15)23(34)35/h6-10,13,15H,11-12H2,1-5H3,(H,28,32)(H,29,33)(H,34,35)
• InChIKey: XISPBOWNLCSBLY-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 133.33 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	537.98
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 67546425) is 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

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

The canonical SMILES for 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)N(C)c1ccc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)O)cc2Cl)cn1.

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

The InChIKey is XISPBOWNLCSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O6/c1-13(2)30(5)20-7-6-14(10-27-20)21(32)28-29-22(33)16-8-18(26)19(9-17(16)25)36-11-15-12-37-24(3,4)31(15)23(34)35/h6-10,13,15H,11-12H2,1-5H3,(H,28,32)(H,29,33)(H,34,35).

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

4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 537.98 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-fluoro-4-[[[6-[methyl(propan-2-yl)amino]pyridine-3-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67546425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).