[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C58H74BBrN10O4 — CID 167553001

About [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 167553001) has the molecular formula C58H74BBrN10O4 and a molecular weight of 1066.01 g/mol. Its IUPAC name is [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

• Compound Name: [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
• PubChem CID: 167553001
• Molecular Formula: C58H74BBrN10O4
• Molecular Weight: 1066.01 g/mol
• Exact Mass: 1064.52
• IUPAC Name: [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
• SMILES: CC1(C)OB(c2ccc(N3CCCCC3)cc2)OC1(C)C.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCCCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(Br)cc23)CC1
• InChI: InChI=1S/C26H31N5O.C17H26BNO2.C15H17BrN4O/c32-26(21-4-5-21)30-16-14-29(15-17-30)24-10-11-27-31-19-22(18-25(24)31)20-6-8-23(9-7-20)28-12-2-1-3-13-28;1-16(2)17(3,4)21-18(20-16)14-8-10-15(11-9-14)19-12-6-5-7-13-19;16-12-9-14-13(3-4-17-20(14)10-12)18-5-7-19(8-6-18)15(21)11-1-2-11/h6-11,18-19,21H,1-5,12-17H2;8-11H,5-7,12-13H2,1-4H3;3-4,9-11H,1-2,5-8H2
• InChIKey: CQQAVVVBMGYYCD-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 106.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.01
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?

The IUPAC name of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 167553001) is [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

What is the SMILES notation for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?

The canonical SMILES for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CC1(C)OB(c2ccc(N3CCCCC3)cc2)OC1(C)C.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCCCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(Br)cc23)CC1.

What is the InChIKey of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?

The InChIKey is CQQAVVVBMGYYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O.C17H26BNO2.C15H17BrN4O/c32-26(21-4-5-21)30-16-14-29(15-17-30)24-10-11-27-31-19-22(18-25(24)31)20-6-8-23(9-7-20)28-12-2-1-3-13-28;1-16(2)17(3,4)21-18(20-16)14-8-10-15(11-9-14)19-12-6-5-7-13-19;16-12-9-14-13(3-4-17-20(14)10-12)18-5-7-19(8-6-18)15(21)11-1-2-11/h6-11,18-19,21H,1-5,12-17H2;8-11H,5-7,12-13H2,1-4H3;3-4,9-11H,1-2,5-8H2.

What are the key properties of [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?

[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 1066.01 g/mol, XLogP of 9.18, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 167553001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).