6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid

C42H46BBrN8O4 — CID 158616910

About 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid

6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid (PubChem CID 158616910) has the molecular formula C42H46BBrN8O4 and a molecular weight of 817.60 g/mol. Its IUPAC name is 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid.

Molecular Properties

• Compound Name: 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid
• PubChem CID: 158616910
• Molecular Formula: C42H46BBrN8O4
• Molecular Weight: 817.60 g/mol
• Exact Mass: 816.29
• IUPAC Name: 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid
• SMILES: C=Cc1cccc(-c2cc3c(N[C@H](C)C4CC4)c(C(N)=O)cnn3c2)c1.C=Cc1cccc(B(O)O)c1.C[C@@H](Nc1c(C(N)=O)cnn2cc(Br)cc12)C1CC1
• InChI: InChI=1S/C21H22N4O.C13H15BrN4O.C8H9BO2/c1-3-14-5-4-6-16(9-14)17-10-19-20(24-13(2)15-7-8-15)18(21(22)26)11-23-25(19)12-17;1-7(8-2-3-8)17-12-10(13(15)19)5-16-18-6-9(14)4-11(12)18;1-2-7-4-3-5-8(6-7)9(10)11/h3-6,9-13,15,24H,1,7-8H2,2H3,(H2,22,26);4-8,17H,2-3H2,1H3,(H2,15,19);2-6,10-11H,1H2/t13-;7-;/m11./s1
• InChIKey: HXMUVAYQNKGLTL-ZXPMCHMGSA-N
• XLogP: 6.37
• TPSA: 185.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid?

The IUPAC name of 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid (CID 158616910) is 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid.

What is the SMILES notation for 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid?

The canonical SMILES for 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid is C=Cc1cccc(-c2cc3c(N[C@H](C)C4CC4)c(C(N)=O)cnn3c2)c1.C=Cc1cccc(B(O)O)c1.C[C@@H](Nc1c(C(N)=O)cnn2cc(Br)cc12)C1CC1.

What is the InChIKey of 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid?

The InChIKey is HXMUVAYQNKGLTL-ZXPMCHMGSA-N. The full InChI is InChI=1S/C21H22N4O.C13H15BrN4O.C8H9BO2/c1-3-14-5-4-6-16(9-14)17-10-19-20(24-13(2)15-7-8-15)18(21(22)26)11-23-25(19)12-17;1-7(8-2-3-8)17-12-10(13(15)19)5-16-18-6-9(14)4-11(12)18;1-2-7-4-3-5-8(6-7)9(10)11/h3-6,9-13,15,24H,1,7-8H2,2H3,(H2,22,26);4-8,17H,2-3H2,1H3,(H2,15,19);2-6,10-11H,1H2/t13-;7-;/m11./s1.

What are the key properties of 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid?

6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid has a molecular weight of 817.60 g/mol, XLogP of 6.37, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-6-(3-ethenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide;(3-ethenylphenyl)boronic acid is sourced from PubChem (CID 158616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).