2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

C22H15F2N4S+ — CID 91555569

IUPAC2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccsc5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C22H14F2N4S/c23-18-3-1-2-17(21(18)24)22-26-19-10-25-28(12-20(19)27-22)11-14-4-6-15(7-5-14)16-8-9-29-13-16/h1-10,12-13H,11H2/p+1
InChIKeyLRCPATVYCYQLJL-UHFFFAOYSA-O
MW405.45 g/mol
LogP4.97
Rot. Bonds4

About 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91555569) has the molecular formula C22H15F2N4S+ and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID91555569
Molecular FormulaC22H15F2N4S+
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccsc5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C22H14F2N4S/c23-18-3-1-2-17(21(18)24)22-26-19-10-25-28(12-20(19)27-22)11-14-4-6-15(7-5-14)16-8-9-29-13-16/h1-10,12-13H,11H2/p+1
InChIKeyLRCPATVYCYQLJL-UHFFFAOYSA-O
XLogP4.97
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (CID 91555569) is 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccsc5)cc4)cc3[nH]2)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is LRCPATVYCYQLJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14F2N4S/c23-18-3-1-2-17(21(18)24)22-26-19-10-25-28(12-20(19)27-22)11-14-4-6-15(7-5-14)16-8-9-29-13-16/h1-10,12-13H,11H2/p+1.
What are the key properties of 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?
2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 405.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91555569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).