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

C26H25FN6O2 — CID 44591242

IUPAC(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C26H25FN6O2/c1-16-4-6-17(7-5-16)20(14-23(34)28-2)21-12-13-22-31-26(30-15-24(35)29-3)25(33(22)32-21)18-8-10-19(27)11-9-18/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+
InChIKeyXTYBMHXOLVOXII-XSFVSMFZSA-N
MW472.52 g/mol
LogP3.18
Rot. Bonds7

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

(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 44591242) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID44591242
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C26H25FN6O2/c1-16-4-6-17(7-5-16)20(14-23(34)28-2)21-12-13-22-31-26(30-15-24(35)29-3)25(33(22)32-21)18-8-10-19(27)11-9-18/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+
InChIKeyXTYBMHXOLVOXII-XSFVSMFZSA-N
XLogP3.18
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide (CID 44591242) is (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide is CNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is XTYBMHXOLVOXII-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-16-4-6-17(7-5-16)20(14-23(34)28-2)21-12-13-22-31-26(30-15-24(35)29-3)25(33(22)32-21)18-8-10-19(27)11-9-18/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 44591242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).