5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

C27H23F4N4O2+ — CID 90912717

About 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 90912717) has the molecular formula C27H23F4N4O2+ and a molecular weight of 511.50 g/mol. Its IUPAC name is 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

• Compound Name: 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
• PubChem CID: 90912717
• Molecular Formula: C27H23F4N4O2+
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.18
• IUPAC Name: 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
• SMILES: COc1ccccc1-c1nc2cn[n+](Cc3cc(-c4ccc(C(C)(F)F)cc4C(C)(F)F)co3)cc2[nH]1
• InChI: InChI=1S/C27H22F4N4O2/c1-26(28,29)17-8-9-19(21(11-17)27(2,30)31)16-10-18(37-15-16)13-35-14-23-22(12-32-35)33-25(34-23)20-6-4-5-7-24(20)36-3/h4-12,14-15H,13H2,1-3H3/p+1
• InChIKey: UETBZJBENBLVCW-UHFFFAOYSA-O
• XLogP: 6.45
• TPSA: 67.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?

The IUPAC name of 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (CID 90912717) is 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.

What is the SMILES notation for 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?

The canonical SMILES for 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is COc1ccccc1-c1nc2cn[n+](Cc3cc(-c4ccc(C(C)(F)F)cc4C(C)(F)F)co3)cc2[nH]1.

What is the InChIKey of 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?

The InChIKey is UETBZJBENBLVCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22F4N4O2/c1-26(28,29)17-8-9-19(21(11-17)27(2,30)31)16-10-18(37-15-16)13-35-14-23-22(12-32-35)33-25(34-23)20-6-4-5-7-24(20)36-3/h4-12,14-15H,13H2,1-3H3/p+1.

What are the key properties of 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?

5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 511.50 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 90912717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).