tert-butyl 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-carboxylate

C28H36Cl2FN5O6 — CID 59504201

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 59504201) has the molecular formula C28H36Cl2FN5O6 and a molecular weight of 628.53 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-carboxylate
• PubChem CID: 59504201
• Molecular Formula: C28H36Cl2FN5O6
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.20
• IUPAC Name: tert-butyl 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-carboxylate
• SMILES: CC(C)N(C)c1cc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)cc(Cl)n1
• InChI: InChI=1S/C28H36Cl2FN5O6/c1-15(2)35(8)23-10-16(9-22(30)32-23)24(37)33-34-25(38)18-11-20(31)21(12-19(18)29)40-13-17-14-41-28(6,7)36(17)26(39)42-27(3,4)5/h9-12,15,17H,13-14H2,1-8H3,(H,33,37)(H,34,38)
• InChIKey: IPMQDYBLVCOXOA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl 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-carboxylate?

The IUPAC name of tert-butyl 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-carboxylate (CID 59504201) is tert-butyl 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-carboxylate.

What is the SMILES notation for tert-butyl 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-carboxylate?

The canonical SMILES for tert-butyl 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-carboxylate is CC(C)N(C)c1cc(C(=O)NNC(=O)c2cc(F)c(OCC3COC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)cc(Cl)n1.

What is the InChIKey of tert-butyl 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-carboxylate?

The InChIKey is IPMQDYBLVCOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2FN5O6/c1-15(2)35(8)23-10-16(9-22(30)32-23)24(37)33-34-25(38)18-11-20(31)21(12-19(18)29)40-13-17-14-41-28(6,7)36(17)26(39)42-27(3,4)5/h9-12,15,17H,13-14H2,1-8H3,(H,33,37)(H,34,38).

What are the key properties of tert-butyl 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-carboxylate?

tert-butyl 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-carboxylate has a molecular weight of 628.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 59504201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).