tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C25H33BrFN3O4 — CID 167621601

About tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 167621601) has the molecular formula C25H33BrFN3O4 and a molecular weight of 538.46 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 167621601
• Molecular Formula: C25H33BrFN3O4
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.16
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3cc(F)cc(Br)n3)N(C(=O)OC(C)(C)C)[C@@H]1C2
• InChI: InChI=1S/C25H33BrFN3O4/c1-6-7-8-9-22(32)29(5)15-25-13-18(19(31)12-17-10-16(27)11-21(26)28-17)30(20(25)14-25)23(33)34-24(2,3)4/h6,10-11,18,20H,1,7-9,12-15H2,2-5H3/t18-,20+,25-/m0/s1
• InChIKey: JNCNTQHTANOFCY-NNPDTBDGSA-N
• XLogP: 4.68
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 167621601) is tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3cc(F)cc(Br)n3)N(C(=O)OC(C)(C)C)[C@@H]1C2.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is JNCNTQHTANOFCY-NNPDTBDGSA-N. The full InChI is InChI=1S/C25H33BrFN3O4/c1-6-7-8-9-22(32)29(5)15-25-13-18(19(31)12-17-10-16(27)11-21(26)28-17)30(20(25)14-25)23(33)34-24(2,3)4/h6,10-11,18,20H,1,7-9,12-15H2,2-5H3/t18-,20+,25-/m0/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 538.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[2-(6-bromo-4-fluoro-2-pyridinyl)acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 167621601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).