tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate

C25H24F3N3O5 — CID 58608532

About tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate (PubChem CID 58608532) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate
• PubChem CID: 58608532
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3)ccc2=O)c(F)c1
• InChI: InChI=1S/C25H24F3N3O5/c1-25(2,3)36-24(34)30-10-11-35-16-12-18(27)21(19(28)13-16)31-20(32)9-8-17(23(31)29)22(33)14-4-6-15(26)7-5-14/h4-9,12-13H,10-11,29H2,1-3H3,(H,30,34)
• InChIKey: KJDGJVSOJICYQJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate (CID 58608532) is tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3)ccc2=O)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate?

The InChIKey is KJDGJVSOJICYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-25(2,3)36-24(34)30-10-11-35-16-12-18(27)21(19(28)13-16)31-20(32)9-8-17(23(31)29)22(33)14-4-6-15(26)7-5-14/h4-9,12-13H,10-11,29H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate has a molecular weight of 503.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 58608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).