ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate

C16H12BrClF2N4O4 — CID 171552666

IUPACethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nn2c1Br
InChIInChI=1S/C16H12BrClF2N4O4/c1-2-26-16(25)13-14(17)24-11(22-13)3-4-12(23-24)28-15-9(27-7-10(19)20)5-8(18)6-21-15/h3-6,10H,2,7H2,1H3
InChIKeyMNMNONSEYQGFJT-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.15
Rot. Bonds7

About ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 171552666) has the molecular formula C16H12BrClF2N4O4 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID171552666
Molecular FormulaC16H12BrClF2N4O4
Molecular Weight477.65 g/mol
Exact Mass475.97
IUPAC Nameethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nn2c1Br
InChIInChI=1S/C16H12BrClF2N4O4/c1-2-26-16(25)13-14(17)24-11(22-13)3-4-12(23-24)28-15-9(27-7-10(19)20)5-8(18)6-21-15/h3-6,10H,2,7H2,1H3
InChIKeyMNMNONSEYQGFJT-UHFFFAOYSA-N
XLogP4.15
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate (CID 171552666) is ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nn2c1Br.
What is the InChIKey of ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is MNMNONSEYQGFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N4O4/c1-2-26-16(25)13-14(17)24-11(22-13)3-4-12(23-24)28-15-9(27-7-10(19)20)5-8(18)6-21-15/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 171552666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).