6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

C₃₅H₄₈Br₂N₁₀O₄ — CID 158159297

About 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 158159297) has the molecular formula C₃₅H₄₈Br₂N₁₀O₄ and a molecular weight of 832.64 g/mol. Its IUPAC name is 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
• PubChem CID: 158159297
• Molecular Formula: C₃₅H₄₈Br₂N₁₀O₄
• Molecular Weight: 832.64 g/mol
• Exact Mass: 830.22
• IUPAC Name: 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.CC[C@@H]1CNCC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
• InChI: InChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-2-9-6-18-4-3-12(9)20-14-11(15(17)22)7-19-21-8-10(16)5-13(14)21/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);5,7-9,12,18,20H,2-4,6H2,1H3,(H2,17,22)/t12-,15-;9-,12-/m11/s1
• InChIKey: FWBPECSQOMYJOR-GKLXBYAPSA-N
• XLogP: 5.64
• TPSA: 186.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?

The IUPAC name of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (CID 158159297) is 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.

What is the SMILES notation for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?

The canonical SMILES for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.CC[C@@H]1CNCC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.

What is the InChIKey of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?

The InChIKey is FWBPECSQOMYJOR-GKLXBYAPSA-N. The full InChI is InChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-2-9-6-18-4-3-12(9)20-14-11(15(17)22)7-19-21-8-10(16)5-13(14)21/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);5,7-9,12,18,20H,2-4,6H2,1H3,(H2,17,22)/t12-,15-;9-,12-/m11/s1.

What are the key properties of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?

6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 832.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 158159297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158159297 — identifiers, structure, computed properties (public domain)

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