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

C23H19FN4O2 — CID 10862310

IUPACethyl (Z)-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-JXAWBTAJSA-N
MW402.43 g/mol
LogP4.11
Rot. Bonds5

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

ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (PubChem CID 10862310) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
PubChem CID10862310
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Nameethyl (Z)-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-JXAWBTAJSA-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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Related Compounds

CID 44591201
CID 44591201
CID 44591242
CID 44591242
CID 135465930
CID 135465930
CID 135480594
CID 135480594
CID 9579309
CID 9579309
CID 56645597
CID 56645597
CID 86716522
CID 86716522
CID 399106
CID 399106
CID 6479014
CID 6479014
CID 6479017
CID 6479017
CID 6479018
CID 6479018
CID 6479019
CID 6479019

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (CID 10862310) is ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-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 (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
The InChIKey is SDBPDLCRRBKCGI-JXAWBTAJSA-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 (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?
ethyl (Z)-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 (Z)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate is sourced from PubChem (CID 10862310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).