5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

C20H13F2N4O+ — CID 90737165

IUPAC5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc5occc5c4)cc3[nH]2)c1F
InChIInChI=1S/C20H12F2N4O/c21-15-3-1-2-14(19(15)22)20-24-16-9-23-26(11-17(16)25-20)10-12-4-5-18-13(8-12)6-7-27-18/h1-9,11H,10H2/p+1
InChIKeyLKCMBQUBQKWQKR-UHFFFAOYSA-O
MW363.35 g/mol
LogP3.99
Rot. Bonds3

About 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 90737165) has the molecular formula C20H13F2N4O+ and a molecular weight of 363.35 g/mol. Its IUPAC name is 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID90737165
Molecular FormulaC20H13F2N4O+
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc5occc5c4)cc3[nH]2)c1F
InChIInChI=1S/C20H12F2N4O/c21-15-3-1-2-14(19(15)22)20-24-16-9-23-26(11-17(16)25-20)10-12-4-5-18-13(8-12)6-7-27-18/h1-9,11H,10H2/p+1
InChIKeyLKCMBQUBQKWQKR-UHFFFAOYSA-O
XLogP3.99
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium with MolForge

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Related Compounds

N~4~-[7-(1-Benzofuran-2-Yl)-1h-Indazol-5-Yl]pyrimidine-2,4-Diamine
CID 44543658
2-[2-(4-fluorophenyl)ethyl]-6-(furan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 23025783
3-(benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905195
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
2-[(2-Methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127046496
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 3981341
(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6146862
3-(benzofuran-5-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905196
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
2-(2-phenyl-1-benzofuran-7-yl)-3H-imidazo[4,5-c]pyridine
CID 44534779
Furan-3-yl-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone
CID 118711850

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (CID 90737165) is 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc5occc5c4)cc3[nH]2)c1F.
What is the InChIKey of 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is LKCMBQUBQKWQKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12F2N4O/c21-15-3-1-2-14(19(15)22)20-24-16-9-23-26(11-17(16)25-20)10-12-4-5-18-13(8-12)6-7-27-18/h1-9,11H,10H2/p+1.
What are the key properties of 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 363.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 90737165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).