3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid

C22H19FN4O2 — CID 126475869

IUPAC3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-24-20-10-11-21-25-14-19(27(21)26-20)17-6-1-15(2-7-17)5-12-22(28)29/h1-4,6-11,14H,5,12-13H2,(H,24,26)(H,28,29)
InChIKeyQFIOXNDPZFFIBM-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.16
Rot. Bonds7

About 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid

3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid (PubChem CID 126475869) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
PubChem CID126475869
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-24-20-10-11-21-25-14-19(27(21)26-20)17-6-1-15(2-7-17)5-12-22(28)29/h1-4,6-11,14H,5,12-13H2,(H,24,26)(H,28,29)
InChIKeyQFIOXNDPZFFIBM-UHFFFAOYSA-N
XLogP4.16
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1r,4r)-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol
CID 66598080
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
CID 10550633
4-(6-((trans)-4-Hydroxycyclohexylamino)imidazo[1,2-b]pyridazin-3-yl)benzonitrile
CID 24996406
4-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 24996719
(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
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
(S)-4-(6-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 49865210
4-[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-isopentyl-benzamide
CID 53358299
2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 56659740
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 56663214
2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 56673592
2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 56676914

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid (CID 126475869) is 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2cnc3ccc(NCc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The InChIKey is QFIOXNDPZFFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-8-3-16(4-9-18)13-24-20-10-11-21-25-14-19(27(21)26-20)17-6-1-15(2-7-17)5-12-22(28)29/h1-4,6-11,14H,5,12-13H2,(H,24,26)(H,28,29).
What are the key properties of 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(4-fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 126475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).