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Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate

C17H13ClFN3O2 — CID 157032806

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3c(F)cnc23)cc1
InChIInChI=1S/C17H13ClFN3O2/c1-24-17(23)10-4-2-9(3-5-10)11-6-12(11)13-7-14(18)21-22-15(19)8-20-16(13)22/h2-5,7-8,11-12H,6H2,1H3/t11-,12+/m1/s1
InChIKeyKLTQKHHXODJYJE-NEPJUHHUSA-N
MW345.76 g/mol
LogP3.58
Rot. Bonds3

About Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate

Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate (PubChem CID 157032806) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate.

Molecular Properties

Compound NameMethyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate
PubChem CID157032806
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Namemethyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3c(F)cnc23)cc1
InChIInChI=1S/C17H13ClFN3O2/c1-24-17(23)10-4-2-9(3-5-10)11-6-12(11)13-7-14(18)21-22-15(19)8-20-16(13)22/h2-5,7-8,11-12H,6H2,1H3/t11-,12+/m1/s1
InChIKeyKLTQKHHXODJYJE-NEPJUHHUSA-N
XLogP3.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate?
The IUPAC name of Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate (CID 157032806) is methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate.
What is the SMILES notation for Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate?
The canonical SMILES for Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3c(F)cnc23)cc1.
What is the InChIKey of Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate?
The InChIKey is KLTQKHHXODJYJE-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-24-17(23)10-4-2-9(3-5-10)11-6-12(11)13-7-14(18)21-22-15(19)8-20-16(13)22/h2-5,7-8,11-12H,6H2,1H3/t11-,12+/m1/s1.
What are the key properties of Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate?
Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate has a molecular weight of 345.76 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[(1S,2S)-2-(6-chloro-3-fluoroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoate is sourced from PubChem (CID 157032806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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