6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid

C34H24BBrF4N14O2 — CID 157407115

About 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid

6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid (PubChem CID 157407115) has the molecular formula C34H24BBrF4N14O2 and a molecular weight of 827.37 g/mol. Its IUPAC name is 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid
• PubChem CID: 157407115
• Molecular Formula: C34H24BBrF4N14O2
• Molecular Weight: 827.37 g/mol
• Exact Mass: 826.14
• IUPAC Name: 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid
• SMILES: OB(O)c1cccnc1.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccnc4)ncn3CC(F)F)nn12.[C-]#[N+]c1cnc2ccc(-c3c(Br)ncn3CC(F)F)nn12
• InChI: InChI=1S/C17H11F2N7.C12H7BrF2N6.C5H6BNO2/c1-20-15-8-22-14-5-4-12(24-26(14)15)17-16(11-3-2-6-21-7-11)23-10-25(17)9-13(18)19;1-16-10-4-17-9-3-2-7(19-21(9)10)11-12(13)18-6-20(11)5-8(14)15;8-6(9)5-2-1-3-7-4-5/h2-8,10,13H,9H2;2-4,6,8H,5H2;1-4,8-9H
• InChIKey: BNVQUWPYTXWBKH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 170.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.37
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid?

The IUPAC name of 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid (CID 157407115) is 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid.

What is the SMILES notation for 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid?

The canonical SMILES for 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid is OB(O)c1cccnc1.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccnc4)ncn3CC(F)F)nn12.[C-]#[N+]c1cnc2ccc(-c3c(Br)ncn3CC(F)F)nn12.

What is the InChIKey of 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid?

The InChIKey is BNVQUWPYTXWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N7.C12H7BrF2N6.C5H6BNO2/c1-20-15-8-22-14-5-4-12(24-26(14)15)17-16(11-3-2-6-21-7-11)23-10-25(17)9-13(18)19;1-16-10-4-17-9-3-2-7(19-21(9)10)11-12(13)18-6-20(11)5-8(14)15;8-6(9)5-2-1-3-7-4-5/h2-8,10,13H,9H2;2-4,6,8H,5H2;1-4,8-9H.

What are the key properties of 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid?

6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid has a molecular weight of 827.37 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-bromo-3-(2,2-difluoroethyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;6-[3-(2,2-difluoroethyl)-5-pyridin-3-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine;pyridin-3-ylboronic acid is sourced from PubChem (CID 157407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).