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

C₄₀H₅₇Br₂ClN₁₀O₆ — CID 159144230

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

6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 159144230) has the molecular formula C₄₀H₅₇Br₂ClN₁₀O₆ and a molecular weight of 969.22 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
• PubChem CID: 159144230
• Molecular Formula: C₄₀H₅₇Br₂ClN₁₀O₆
• Molecular Weight: 969.22 g/mol
• Exact Mass: 966.25
• IUPAC Name: 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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]1N.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
• InChI: InChI=1S/C20H28BrN5O3.C12H24N2O2.C8H5BrClN3O/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;1-5-9-8-14(7-6-10(9)13)11(15)16-12(2,3)4;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);9-10H,5-8,13H2,1-4H3;1-3H,(H2,11,14)/t12-,15-;9-,10-;/m11./s1
• InChIKey: KILZNBCUWKZZPC-MUBHXBFVSA-N
• XLogP: 7.47
• TPSA: 217.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.22
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (CID 159144230) is 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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]1N.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl.

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

The InChIKey is KILZNBCUWKZZPC-MUBHXBFVSA-N. The full InChI is InChI=1S/C20H28BrN5O3.C12H24N2O2.C8H5BrClN3O/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;1-5-9-8-14(7-6-10(9)13)11(15)16-12(2,3)4;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);9-10H,5-8,13H2,1-4H3;1-3H,(H2,11,14)/t12-,15-;9-,10-;/m11./s1.

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

6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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 969.22 g/mol, XLogP of 7.47, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;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 159144230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159144230 — identifiers, structure, computed properties (public domain)

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