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

C25H23FN6O2 — CID 44591201

IUPAC(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide
SMILESCNC(=O)/C=C(\c1ccccc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C25H23FN6O2/c1-27-22(33)14-19(16-6-4-3-5-7-16)20-12-13-21-30-25(29-15-23(34)28-2)24(32(21)31-20)17-8-10-18(26)11-9-17/h3-14,29H,15H2,1-2H3,(H,27,33)(H,28,34)/b19-14+
InChIKeyDGVDLEHEFVHPLD-XMHGGMMESA-N
MW458.50 g/mol
LogP2.87
Rot. Bonds7

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

(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 44591201) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 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-phenylprop-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-phenylprop-2-enamide
PubChem CID44591201
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide
SMILESCNC(=O)/C=C(\c1ccccc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C25H23FN6O2/c1-27-22(33)14-19(16-6-4-3-5-7-16)20-12-13-21-30-25(29-15-23(34)28-2)24(32(21)31-20)17-8-10-18(26)11-9-17/h3-14,29H,15H2,1-2H3,(H,27,33)(H,28,34)/b19-14+
InChIKeyDGVDLEHEFVHPLD-XMHGGMMESA-N
XLogP2.87
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.87
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-phenylprop-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-phenylprop-2-enamide (CID 44591201) is (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-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-phenylprop-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-phenylprop-2-enamide is CNC(=O)/C=C(\c1ccccc1)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-phenylprop-2-enamide?
The InChIKey is DGVDLEHEFVHPLD-XMHGGMMESA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-27-22(33)14-19(16-6-4-3-5-7-16)20-12-13-21-30-25(29-15-23(34)28-2)24(32(21)31-20)17-8-10-18(26)11-9-17/h3-14,29H,15H2,1-2H3,(H,27,33)(H,28,34)/b19-14+.
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-phenylprop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 458.50 g/mol, XLogP of 2.87, 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-phenylprop-2-enamide is sourced from PubChem (CID 44591201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).