2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol

C18H13FN6O — CID 140737385

IUPAC2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)nn12
InChIInChI=1S/C18H13FN6O/c1-20-16-10-21-15-7-6-14(23-25(15)16)18-17(22-11-24(18)8-9-26)12-2-4-13(19)5-3-12/h2-7,10-11,26H,8-9H2
InChIKeyGVWZRKKTAAZMFD-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol

2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol (PubChem CID 140737385) has the molecular formula C18H13FN6O and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol
PubChem CID140737385
Molecular FormulaC18H13FN6O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)nn12
InChIInChI=1S/C18H13FN6O/c1-20-16-10-21-15-7-6-14(23-25(15)16)18-17(22-11-24(18)8-9-26)12-2-4-13(19)5-3-12/h2-7,10-11,26H,8-9H2
InChIKeyGVWZRKKTAAZMFD-UHFFFAOYSA-N
XLogP2.94
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine
CID 140737275
1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol
CID 147376187
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 122510468
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
CID 140737268
2-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]propan-1-ol
CID 145149136
6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
CID 140737362
1-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-1-yl]-2-methylpropan-2-ol
CID 140737298
6-[5-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510433
6-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510893
1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea
CID 122510845
6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
CID 153277543
1-[5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]-2-methylpropan-2-ol
CID 153277558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol (CID 140737385) is 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol is [C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)nn12.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol?
The InChIKey is GVWZRKKTAAZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O/c1-20-16-10-21-15-7-6-14(23-25(15)16)18-17(22-11-24(18)8-9-26)12-2-4-13(19)5-3-12/h2-7,10-11,26H,8-9H2.
What are the key properties of 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol?
2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol has a molecular weight of 348.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol is sourced from PubChem (CID 140737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).