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

C17H13ClFN3O2 — CID 157032806

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

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

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Related Compounds

6-chloro-8-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-3-fluoroimidazo[1,2-b]pyridazine
CID 163216790
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
methyl 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoate
CID 171784211
4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile
CID 157032707
3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid
CID 167436342
methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
CID 153453943
methyl 2-chloro-6-deuteriopyridine-4-carboxylate
CID 44514608
6-chloro-8-cyclopropyl-3-fluoroimidazo[1,2-b]pyridazine;3-fluorobenzonitrile
CID 157034762
6-chloro-8-[(1S,2S)-2-[4-(2,2-difluoroethoxy)phenyl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033292
methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
CID 132941861
methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 171719911
methyl 4-[2-[2-chloro-4-[[2-(2,6-dichlorophenyl)-5-(2-methoxypropan-2-yl)-3H-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
CID 88974247

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).