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

C23H20FN5O — CID 6479019

IUPAC(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C23H20FN5O/c1-14-3-5-15(6-4-14)18(13-21(30)26-2)19-11-12-20-27-23(25)22(29(20)28-19)16-7-9-17(24)10-8-16/h3-13H,25H2,1-2H3,(H,26,30)/b18-13+
InChIKeyZCBORQFKRDJOPV-QGOAFFKASA-N
MW401.45 g/mol
LogP3.60
Rot. Bonds4

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

(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6479019) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID6479019
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C23H20FN5O/c1-14-3-5-15(6-4-14)18(13-21(30)26-2)19-11-12-20-27-23(25)22(29(20)28-19)16-7-9-17(24)10-8-16/h3-13H,25H2,1-2H3,(H,26,30)/b18-13+
InChIKeyZCBORQFKRDJOPV-QGOAFFKASA-N
XLogP3.60
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.60
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-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide (CID 6479019) is (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide is CNC(=O)/C=C(\c1ccc(C)cc1)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-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZCBORQFKRDJOPV-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20FN5O/c1-14-3-5-15(6-4-14)18(13-21(30)26-2)19-11-12-20-27-23(25)22(29(20)28-19)16-7-9-17(24)10-8-16/h3-13H,25H2,1-2H3,(H,26,30)/b18-13+.
What are the key properties of (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide?
(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 401.45 g/mol, XLogP of 3.60, 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-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6479019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).