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

C16H13ClF2N4O4 — CID 171552929

IUPACethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(Oc3ncc(Cl)cc3OCC(F)F)ccc2n1
InChIInChI=1S/C16H13ClF2N4O4/c1-2-25-16(24)10-7-23-13(21-10)3-4-14(22-23)27-15-11(26-8-12(18)19)5-9(17)6-20-15/h3-7,12H,2,8H2,1H3
InChIKeyMBDHTUNGWIBGGQ-UHFFFAOYSA-N
MW398.75 g/mol
LogP3.39
Rot. Bonds7

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

ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 171552929) has the molecular formula C16H13ClF2N4O4 and a molecular weight of 398.75 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID171552929
Molecular FormulaC16H13ClF2N4O4
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Nameethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1cn2nc(Oc3ncc(Cl)cc3OCC(F)F)ccc2n1
InChIInChI=1S/C16H13ClF2N4O4/c1-2-25-16(24)10-7-23-13(21-10)3-4-14(22-23)27-15-11(26-8-12(18)19)5-9(17)6-20-15/h3-7,12H,2,8H2,1H3
InChIKeyMBDHTUNGWIBGGQ-UHFFFAOYSA-N
XLogP3.39
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate (CID 171552929) is ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cn2nc(Oc3ncc(Cl)cc3OCC(F)F)ccc2n1.
What is the InChIKey of ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is MBDHTUNGWIBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O4/c1-2-25-16(24)10-7-23-13(21-10)3-4-14(22-23)27-15-11(26-8-12(18)19)5-9(17)6-20-15/h3-7,12H,2,8H2,1H3.
What are the key properties of ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate?
ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 398.75 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 171552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).