[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

C19H18F2N8O — CID 78153614

IUPAC[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1ccc2ncc(C(C)c3c(F)cc4c(cnn4C)c3F)n2n1
InChIInChI=1S/C19H18F2N8O/c1-9(17-12(20)6-14-11(18(17)21)7-24-28(14)3)15-8-23-16-5-4-13(27-29(15)16)10(2)25-26-19(22)30/h4-9H,1-3H3,(H3,22,26,30)
InChIKeyWLKZVXWIOJYQBS-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.44
Rot. Bonds4

About [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea

[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (PubChem CID 78153614) has the molecular formula C19H18F2N8O and a molecular weight of 412.40 g/mol. Its IUPAC name is [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
PubChem CID78153614
Molecular FormulaC19H18F2N8O
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1ccc2ncc(C(C)c3c(F)cc4c(cnn4C)c3F)n2n1
InChIInChI=1S/C19H18F2N8O/c1-9(17-12(20)6-14-11(18(17)21)7-24-28(14)3)15-8-23-16-5-4-13(27-29(15)16)10(2)25-26-19(22)30/h4-9H,1-3H3,(H3,22,26,30)
InChIKeyWLKZVXWIOJYQBS-UHFFFAOYSA-N
XLogP2.44
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.44
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-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The IUPAC name of [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea (CID 78153614) is [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea.
What is the SMILES notation for [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The canonical SMILES for [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is CC(=NNC(N)=O)c1ccc2ncc(C(C)c3c(F)cc4c(cnn4C)c3F)n2n1.
What is the InChIKey of [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
The InChIKey is WLKZVXWIOJYQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N8O/c1-9(17-12(20)6-14-11(18(17)21)7-24-28(14)3)15-8-23-16-5-4-13(27-29(15)16)10(2)25-26-19(22)30/h4-9H,1-3H3,(H3,22,26,30).
What are the key properties of [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea?
[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea has a molecular weight of 412.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea is sourced from PubChem (CID 78153614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).