6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine

C21H18ClFN6 — CID 140737275

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCC(C)C)nn12
InChIInChI=1S/C21H18ClFN6/c1-13(2)8-9-28-12-26-20(14-4-5-16(23)15(22)10-14)21(28)17-6-7-18-25-11-19(24-3)29(18)27-17/h4-7,10-13H,8-9H2,1-2H3
InChIKeyRPDHNTLVJTWDGJ-UHFFFAOYSA-N
MW408.87 g/mol
LogP5.65
Rot. Bonds5

About 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine

6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine (PubChem CID 140737275) has the molecular formula C21H18ClFN6 and a molecular weight of 408.87 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine
PubChem CID140737275
Molecular FormulaC21H18ClFN6
Molecular Weight408.87 g/mol
Exact Mass408.13
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCC(C)C)nn12
InChIInChI=1S/C21H18ClFN6/c1-13(2)8-9-28-12-26-20(14-4-5-16(23)15(22)10-14)21(28)17-6-7-18-25-11-19(24-3)29(18)27-17/h4-7,10-13H,8-9H2,1-2H3
InChIKeyRPDHNTLVJTWDGJ-UHFFFAOYSA-N
XLogP5.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol
CID 147376187
2-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethanol
CID 140737385
6-[5-(3-chloro-4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-3-methylimidazo[1,2-b]pyridazine;formamide
CID 145148924
6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
CID 153277543
6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
CID 140737362
6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 146410081
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
CID 140737268
6-[5-(3-chloro-4-fluorophenyl)-3-cyclobutyloxyimidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 146401628
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-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 122510468
1-[4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-1-yl]-2-methylpropan-2-ol
CID 140737298
6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)imidazol-4-yl]-3-methylimidazo[1,2-a]pyridine
CID 145149047

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine (CID 140737275) is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine is [C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCC(C)C)nn12.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine?
The InChIKey is RPDHNTLVJTWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6/c1-13(2)8-9-28-12-26-20(14-4-5-16(23)15(22)10-14)21(28)17-6-7-18-25-11-19(24-3)29(18)27-17/h4-7,10-13H,8-9H2,1-2H3.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine?
6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine has a molecular weight of 408.87 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-methylbutyl)imidazol-4-yl]-3-isocyanoimidazo[1,2-b]pyridazine is sourced from PubChem (CID 140737275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).