[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea

C19H19FN8O — CID 75581039

IUPAC[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea
SMILESCCC(=NNC(N)=O)c1ccc2ncc(Cc3cc4cnn(C)c4cc3F)n2n1
InChIInChI=1S/C19H19FN8O/c1-3-15(24-25-19(21)29)16-4-5-18-22-10-13(28(18)26-16)7-11-6-12-9-23-27(2)17(12)8-14(11)20/h4-6,8-10H,3,7H2,1-2H3,(H3,21,25,29)
InChIKeyPNQSACWHCHWEDT-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.13
Rot. Bonds5

About [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea

[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea (PubChem CID 75581039) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea.

Molecular Properties

Compound Name[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea
PubChem CID75581039
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea
SMILESCCC(=NNC(N)=O)c1ccc2ncc(Cc3cc4cnn(C)c4cc3F)n2n1
InChIInChI=1S/C19H19FN8O/c1-3-15(24-25-19(21)29)16-4-5-18-22-10-13(28(18)26-16)7-11-6-12-9-23-27(2)17(12)8-14(11)20/h4-6,8-10H,3,7H2,1-2H3,(H3,21,25,29)
InChIKeyPNQSACWHCHWEDT-UHFFFAOYSA-N
XLogP2.13
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea?
The IUPAC name of [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea (CID 75581039) is [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea.
What is the SMILES notation for [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea?
The canonical SMILES for [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea is CCC(=NNC(N)=O)c1ccc2ncc(Cc3cc4cnn(C)c4cc3F)n2n1.
What is the InChIKey of [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea?
The InChIKey is PNQSACWHCHWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O/c1-3-15(24-25-19(21)29)16-4-5-18-22-10-13(28(18)26-16)7-11-6-12-9-23-27(2)17(12)8-14(11)20/h4-6,8-10H,3,7H2,1-2H3,(H3,21,25,29).
What are the key properties of [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea?
[1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea has a molecular weight of 394.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(6-fluoro-1-methylindazol-5-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]propylideneamino]urea is sourced from PubChem (CID 75581039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).