4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid

C30H32FN7O3 — CID 118158300

IUPAC4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20?,24-/m1/s1
InChIKeyIQPMRIIJMUDMQL-PIFIWZBESA-N
MW557.63 g/mol
LogP4.03
Rot. Bonds7

About 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid

4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid (PubChem CID 118158300) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
PubChem CID118158300
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20?,24-/m1/s1
InChIKeyIQPMRIIJMUDMQL-PIFIWZBESA-N
XLogP4.03
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
CID 58335500
2-(4-Fluorophenyl)-3-pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazine
CID 68518789
2-[4-[4-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 122179547
1-{4-[1-(3-fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidine-4-carboxylic acid
CID 22390522
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-b]pyridazin-3-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565791
1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-ol
CID 58335664
2-Phenyl-3-pyrid-4-yl-6-(4-pyrrolidin-1-ylpiperid-1-yl)imidazo[1,2-b]pyridazine
CID 59406955
2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 75593328
N-(6-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282323
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90240373
N-(6-(7-Acetyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 90240937

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid (CID 118158300) is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The InChIKey is IQPMRIIJMUDMQL-PIFIWZBESA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20?,24-/m1/s1.
What are the key properties of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 118158300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).