Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

C₂₅H₃₀BrN₅O₃ — CID 91528272

About Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 91528272) has the molecular formula C₂₅H₃₀BrN₅O₃ and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 91528272
• Molecular Formula: C₂₅H₃₀BrN₅O₃
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.15
• IUPAC Name: tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cnn12
• InChI: InChI=1S/C25H30BrN5O3/c1-5-19-6-7-21-22(16-12-17(26)14-27-13-16)20(15-28-31(19)21)23(32)29-18-8-10-30(11-9-18)24(33)34-25(2,3)4/h6-7,12-15,18H,5,8-11H2,1-4H3,(H,29,32)
• InChIKey: SQKULLGURBQUNK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 91528272) is tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is CCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cnn12.

What is the InChIKey of Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is SQKULLGURBQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3/c1-5-19-6-7-21-22(16-12-17(26)14-27-13-16)20(15-28-31(19)21)23(32)29-18-8-10-30(11-9-18)24(33)34-25(2,3)4/h6-7,12-15,18H,5,8-11H2,1-4H3,(H,29,32).

What are the key properties of Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91528272 — identifiers, structure, computed properties (public domain)

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