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

C16H13ClF2N4O4 — CID 171552783

IUPACmethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(OCc3ncc(Cl)cc3OCC(F)F)ccc2n1
InChIInChI=1S/C16H13ClF2N4O4/c1-25-16(24)10-6-23-14(21-10)2-3-15(22-23)27-7-11-12(26-8-13(18)19)4-9(17)5-20-11/h2-6,13H,7-8H2,1H3
InChIKeyCVUHQMYZVBKYMJ-UHFFFAOYSA-N
MW398.75 g/mol
LogP2.79
Rot. Bonds7

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

methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 171552783) has the molecular formula C16H13ClF2N4O4 and a molecular weight of 398.75 g/mol. Its IUPAC name is methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID171552783
Molecular FormulaC16H13ClF2N4O4
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Namemethyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(OCc3ncc(Cl)cc3OCC(F)F)ccc2n1
InChIInChI=1S/C16H13ClF2N4O4/c1-25-16(24)10-6-23-14(21-10)2-3-15(22-23)27-7-11-12(26-8-13(18)19)4-9(17)5-20-11/h2-6,13H,7-8H2,1H3
InChIKeyCVUHQMYZVBKYMJ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate (CID 171552783) is methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate is COC(=O)c1cn2nc(OCc3ncc(Cl)cc3OCC(F)F)ccc2n1.
What is the InChIKey of methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is CVUHQMYZVBKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O4/c1-25-16(24)10-6-23-14(21-10)2-3-15(22-23)27-7-11-12(26-8-13(18)19)4-9(17)5-20-11/h2-6,13H,7-8H2,1H3.
What are the key properties of methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate?
methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 398.75 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]methoxy]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 171552783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).