6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

C30H22ClF2N7O5 — CID 162143916

IUPAC6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)nn2cc(-c3cccc(F)c3)nc12.O=C(O)c1cc(N2CCOCC2)nn2cc(-c3cccc(F)c3)nc12
InChIInChI=1S/C17H15FN4O3.C13H7ClFN3O2/c18-12-3-1-2-11(8-12)14-10-22-16(19-14)13(17(23)24)9-15(20-22)21-4-6-25-7-5-21;14-11-5-9(13(19)20)12-16-10(6-18(12)17-11)7-2-1-3-8(15)4-7/h1-3,8-10H,4-7H2,(H,23,24);1-6H,(H,19,20)
InChIKeyZKHHBGRTBJWXSW-UHFFFAOYSA-N
MW634.00 g/mol
LogP4.96
Rot. Bonds5

About 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 162143916) has the molecular formula C30H22ClF2N7O5 and a molecular weight of 634.00 g/mol. Its IUPAC name is 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID162143916
Molecular FormulaC30H22ClF2N7O5
Molecular Weight634.00 g/mol
Exact Mass633.13
IUPAC Name6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESO=C(O)c1cc(Cl)nn2cc(-c3cccc(F)c3)nc12.O=C(O)c1cc(N2CCOCC2)nn2cc(-c3cccc(F)c3)nc12
InChIInChI=1S/C17H15FN4O3.C13H7ClFN3O2/c18-12-3-1-2-11(8-12)14-10-22-16(19-14)13(17(23)24)9-15(20-22)21-4-6-25-7-5-21;14-11-5-9(13(19)20)12-16-10(6-18(12)17-11)7-2-1-3-8(15)4-7/h1-3,8-10H,4-7H2,(H,23,24);1-6H,(H,19,20)
InChIKeyZKHHBGRTBJWXSW-UHFFFAOYSA-N
XLogP4.96
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 121596879
2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-3-carboxylic acid
CID 121596882
2-[(E)-2-(6-chloro-8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-7-carboxylic acid
CID 121596874
3-[(3-Chloro-2-methylphenyl)methyl]-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426277
2-(8-fluoro-3-methylquinoxalin-2-yl)-6-[(3R)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-8-carboxylic acid
CID 71278159
2-[6-Fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279962
2-[6-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280024
2-(6-chloro-4-fluoro-1-methyl-1H-indazol-3-yl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280045
2-[6-Chloro-1-(2-dimethylamino-ethyl)-4-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanylethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280077
2-[6-Fluoro-1-[(6-morpholin-4-yl-3-pyridinyl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280268
2-[6-fluoro-1-[(6-morpholin-4-yl-3-pyridinyl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280475
Ethyl 6-chloro-2-(8-fluoro-3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 89419992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (CID 162143916) is 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is O=C(O)c1cc(Cl)nn2cc(-c3cccc(F)c3)nc12.O=C(O)c1cc(N2CCOCC2)nn2cc(-c3cccc(F)c3)nc12.
What is the InChIKey of 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is ZKHHBGRTBJWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3.C13H7ClFN3O2/c18-12-3-1-2-11(8-12)14-10-22-16(19-14)13(17(23)24)9-15(20-22)21-4-6-25-7-5-21;14-11-5-9(13(19)20)12-16-10(6-18(12)17-11)7-2-1-3-8(15)4-7/h1-3,8-10H,4-7H2,(H,23,24);1-6H,(H,19,20).
What are the key properties of 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 634.00 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-fluorophenyl)imidazo[1,2-b]pyridazine-8-carboxylic acid;2-(3-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 162143916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).