tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H37ClFN5O6 — CID 70842065

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

tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70842065) has the molecular formula C28H37ClFN5O6 and a molecular weight of 594.08 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 70842065
• Molecular Formula: C28H37ClFN5O6
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.24
• IUPAC Name: tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]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)ccn1
• InChI: InChI=1S/C28H37ClFN5O6/c1-16(2)34(8)23-11-17(9-10-31-23)24(36)32-33-25(37)19-12-21(30)22(13-20(19)29)39-14-18-15-40-28(6,7)35(18)26(38)41-27(3,4)5/h9-13,16,18H,14-15H2,1-8H3,(H,32,36)(H,33,37)
• InChIKey: GLICRMOCBJNADD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70842065) is tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]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)ccn1.

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

The InChIKey is GLICRMOCBJNADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN5O6/c1-16(2)34(8)23-11-17(9-10-31-23)24(36)32-33-25(37)19-12-21(30)22(13-20(19)29)39-14-18-15-40-28(6,7)35(18)26(38)41-27(3,4)5/h9-13,16,18H,14-15H2,1-8H3,(H,32,36)(H,33,37).

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

tert-butyl 4-[[5-chloro-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 594.08 g/mol, XLogP of 4.54, 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-2-fluoro-4-[[[2-[methyl(propan-2-yl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70842065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).