tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C23H28BrFN4O3 — CID 89459254

About tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 89459254) has the molecular formula C23H28BrFN4O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 89459254
• Molecular Formula: C23H28BrFN4O3
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.13
• IUPAC Name: tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3c(F)cccc3NC(=O)C3=NC(Br)=CC3)CC2)C1
• InChI: InChI=1S/C23H28BrFN4O3/c1-22(2,3)32-21(31)29-13-23(14-29)9-11-28(12-10-23)19-15(25)5-4-6-16(19)27-20(30)17-7-8-18(24)26-17/h4-6,8H,7,9-14H2,1-3H3,(H,27,30)
• InChIKey: HUPPDRGHOZBQFX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 89459254) is tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3c(F)cccc3NC(=O)C3=NC(Br)=CC3)CC2)C1.

What is the InChIKey of tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is HUPPDRGHOZBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN4O3/c1-22(2,3)32-21(31)29-13-23(14-29)9-11-28(12-10-23)19-15(25)5-4-6-16(19)27-20(30)17-7-8-18(24)26-17/h4-6,8H,7,9-14H2,1-3H3,(H,27,30).

What are the key properties of tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 507.40 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 89459254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).