(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide

C22H18FN5O — CID 6479017

IUPAC(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide
SMILESCNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H18FN5O/c1-25-20(29)13-17(14-5-3-2-4-6-14)18-11-12-19-26-22(24)21(28(19)27-18)15-7-9-16(23)10-8-15/h2-13H,24H2,1H3,(H,25,29)/b17-13+
InChIKeyNTYVRHVJNZEXFO-GHRIWEEISA-N
MW387.42 g/mol
LogP3.30
Rot. Bonds4

About (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide

(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 6479017) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide
PubChem CID6479017
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide
SMILESCNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H18FN5O/c1-25-20(29)13-17(14-5-3-2-4-6-14)18-11-12-19-26-22(24)21(28(19)27-18)15-7-9-16(23)10-8-15/h2-13H,24H2,1H3,(H,25,29)/b17-13+
InChIKeyNTYVRHVJNZEXFO-GHRIWEEISA-N
XLogP3.30
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide (CID 6479017) is (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide is CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1.
What is the InChIKey of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide?
The InChIKey is NTYVRHVJNZEXFO-GHRIWEEISA-N. The full InChI is InChI=1S/C22H18FN5O/c1-25-20(29)13-17(14-5-3-2-4-6-14)18-11-12-19-26-22(24)21(28(19)27-18)15-7-9-16(23)10-8-15/h2-13H,24H2,1H3,(H,25,29)/b17-13+.
What are the key properties of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide?
(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 387.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 6479017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).