6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide

C18H14F3N7O — CID 122510933

IUPAC6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide
SMILESNNC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C18H14F3N7O/c19-11-3-1-10(2-4-11)16-17(27(9-24-16)8-14(20)21)12-5-6-15-23-7-13(18(29)25-22)28(15)26-12/h1-7,9,14H,8,22H2,(H,25,29)
InChIKeyXLZKVXCANGOASB-UHFFFAOYSA-N
MW401.35 g/mol
LogP2.27
Rot. Bonds5

About 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide

6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide (PubChem CID 122510933) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide
PubChem CID122510933
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide
SMILESNNC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C18H14F3N7O/c19-11-3-1-10(2-4-11)16-17(27(9-24-16)8-14(20)21)12-5-6-15-23-7-13(18(29)25-22)28(15)26-12/h1-7,9,14H,8,22H2,(H,25,29)
InChIKeyXLZKVXCANGOASB-UHFFFAOYSA-N
XLogP2.27
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide (CID 122510933) is 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide is NNC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide?
The InChIKey is XLZKVXCANGOASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c19-11-3-1-10(2-4-11)16-17(27(9-24-16)8-14(20)21)12-5-6-15-23-7-13(18(29)25-22)28(15)26-12/h1-7,9,14H,8,22H2,(H,25,29).
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide?
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide has a molecular weight of 401.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbohydrazide is sourced from PubChem (CID 122510933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).