3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C22H20N6O2 — CID 71525711

IUPAC3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)c1
InChIInChI=1S/C22H20N6O2/c29-22(30)16-6-3-5-15(13-16)17-14-18(21-23-9-12-28(21)26-17)24-19-7-4-8-20(25-19)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,29,30)
InChIKeyLTAAJMVYSASANR-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.83
Rot. Bonds5

About 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525711) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525711
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)c1
InChIInChI=1S/C22H20N6O2/c29-22(30)16-6-3-5-15(13-16)17-14-18(21-23-9-12-28(21)26-17)24-19-7-4-8-20(25-19)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,29,30)
InChIKeyLTAAJMVYSASANR-UHFFFAOYSA-N
XLogP3.83
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid with MolForge

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
SSTR3 Antagonist 3A
CID 86279005

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525711) is 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)c1.
What is the InChIKey of 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is LTAAJMVYSASANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-22(30)16-6-3-5-15(13-16)17-14-18(21-23-9-12-28(21)26-17)24-19-7-4-8-20(25-19)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,24,25)(H,29,30).
What are the key properties of 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 400.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(6-pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).