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

C19H14ClFN6O — CID 147376187

IUPAC1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CC(C)O)nn12
InChIInChI=1S/C19H14ClFN6O/c1-11(28)9-26-10-24-18(12-3-4-14(21)13(20)7-12)19(26)15-5-6-16-23-8-17(22-2)27(16)25-15/h3-8,10-11,28H,9H2,1H3
InChIKeyDKBFQQKNAZFNTQ-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.98
Rot. Bonds4

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

1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol (PubChem CID 147376187) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol
PubChem CID147376187
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol
SMILES[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CC(C)O)nn12
InChIInChI=1S/C19H14ClFN6O/c1-11(28)9-26-10-24-18(12-3-4-14(21)13(20)7-12)19(26)15-5-6-16-23-8-17(22-2)27(16)25-15/h3-8,10-11,28H,9H2,1H3
InChIKeyDKBFQQKNAZFNTQ-UHFFFAOYSA-N
XLogP3.98
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.98
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
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-[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-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-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 122510468
6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 146410081
6-[5-(3-chloro-4-fluorophenyl)-3-cyclobutyloxyimidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 146401628
6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)imidazol-4-yl]-3-methylimidazo[1,2-a]pyridine
CID 145149047
6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol (CID 147376187) is 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol is [C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CC(C)O)nn12.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol?
The InChIKey is DKBFQQKNAZFNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c1-11(28)9-26-10-24-18(12-3-4-14(21)13(20)7-12)19(26)15-5-6-16-23-8-17(22-2)27(16)25-15/h3-8,10-11,28H,9H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol?
1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol has a molecular weight of 396.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]propan-2-ol is sourced from PubChem (CID 147376187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).