ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate

C23H19FN4O2 — CID 6479014

IUPACethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C23H19FN4O2/c1-2-30-21(29)14-18(15-6-4-3-5-7-15)19-12-13-20-26-23(25)22(28(20)27-19)16-8-10-17(24)11-9-16/h3-14H,2,25H2,1H3/b18-14+
InChIKeySDBPDLCRRBKCGI-NBVRZTHBSA-N
MW402.43 g/mol
LogP4.11
Rot. Bonds5

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

ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (PubChem CID 6479014) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
PubChem CID6479014
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Nameethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C23H19FN4O2/c1-2-30-21(29)14-18(15-6-4-3-5-7-15)19-12-13-20-26-23(25)22(28(20)27-19)16-8-10-17(24)11-9-16/h3-14H,2,25H2,1H3/b18-14+
InChIKeySDBPDLCRRBKCGI-NBVRZTHBSA-N
XLogP4.11
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
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 ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (CID 6479014) is ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(-c3ccc(F)cc3)n2n1.
What is the InChIKey of ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The InChIKey is SDBPDLCRRBKCGI-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-2-30-21(29)14-18(15-6-4-3-5-7-15)19-12-13-20-26-23(25)22(28(20)27-19)16-8-10-17(24)11-9-16/h3-14H,2,25H2,1H3/b18-14+.
What are the key properties of ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate is sourced from PubChem (CID 6479014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).