3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid

C16H13ClN4O2 — CID 167436244

IUPAC3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CN(c3cc(Cl)nn4ccnc34)C2)c1
InChIInChI=1S/C16H13ClN4O2/c17-14-7-13(15-18-4-5-21(15)19-14)20-8-12(9-20)10-2-1-3-11(6-10)16(22)23/h1-7,12H,8-9H2,(H,22,23)
InChIKeySFEUDYMFWXJHGP-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.68
Rot. Bonds3

About 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid

3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid (PubChem CID 167436244) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid
PubChem CID167436244
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CN(c3cc(Cl)nn4ccnc34)C2)c1
InChIInChI=1S/C16H13ClN4O2/c17-14-7-13(15-18-4-5-21(15)19-14)20-8-12(9-20)10-2-1-3-11(6-10)16(22)23/h1-7,12H,8-9H2,(H,22,23)
InChIKeySFEUDYMFWXJHGP-UHFFFAOYSA-N
XLogP2.68
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
AP-24600
CID 58945624
2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 121596879
6-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2535053
6-(3-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600116
6-(4-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600117
6-(6-Chloro-3-pyridinyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600939
6-[6-(6-Chloro-3-pyridinyl)-3-pyridinyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600940
6-(3-Methylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71602215
2-Cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid
CID 164628935
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid (CID 167436244) is 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CN(c3cc(Cl)nn4ccnc34)C2)c1.
What is the InChIKey of 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid?
The InChIKey is SFEUDYMFWXJHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-14-7-13(15-18-4-5-21(15)19-14)20-8-12(9-20)10-2-1-3-11(6-10)16(22)23/h1-7,12H,8-9H2,(H,22,23).
What are the key properties of 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid?
3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid has a molecular weight of 328.76 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid is sourced from PubChem (CID 167436244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).