ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C63H77B3BrN7O13 — CID 161440212

About ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161440212) has the molecular formula C63H77B3BrN7O13 and a molecular weight of 1252.68 g/mol. Its IUPAC name is ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161440212
• Molecular Formula: C63H77B3BrN7O13
• Molecular Weight: 1252.68 g/mol
• Exact Mass: 1251.50
• IUPAC Name: ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)c1cncc(Br)c1
• InChI: InChI=1S/C29H25N5O3.C14H20BNO4.C12H24B2O4.C8H8BrNO2/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-12-8(11)6-3-7(9)5-10-4-6/h4-13,15-18,32H,3,14H2,1-2H3;7-9H,6H2,1-5H3;1-8H3;3-5H,2H2,1H3
• InChIKey: VZEBTSQMEVFQGD-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 232.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.68
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161440212) is ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CCOC(=O)c1cncc(Br)c1.

What is the InChIKey of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VZEBTSQMEVFQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3.C14H20BNO4.C12H24B2O4.C8H8BrNO2/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-12-8(11)6-3-7(9)5-10-4-6/h4-13,15-18,32H,3,14H2,1-2H3;7-9H,6H2,1-5H3;1-8H3;3-5H,2H2,1H3.

What are the key properties of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1252.68 g/mol, XLogP of 11.28, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161440212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).