4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H24F2N4O3 — CID 58368384

IUPAC4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)Cc2ccc(Oc3ccnn4ccc(-c5ccc(F)cc5)c34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H24F2N4O3/c1-20-30(32(40)38(36(20)2)24-6-4-3-5-7-24)27(39)19-21-8-13-28(26(34)18-21)41-29-14-16-35-37-17-15-25(31(29)37)22-9-11-23(33)12-10-22/h3-18H,19H2,1-2H3
InChIKeyYAIIMZJGAXBMTA-UHFFFAOYSA-N
MW550.57 g/mol
LogP6.30
Rot. Bonds7

About 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 58368384) has the molecular formula C32H24F2N4O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID58368384
Molecular FormulaC32H24F2N4O3
Molecular Weight550.57 g/mol
Exact Mass550.18
IUPAC Name4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=O)Cc2ccc(Oc3ccnn4ccc(-c5ccc(F)cc5)c34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H24F2N4O3/c1-20-30(32(40)38(36(20)2)24-6-4-3-5-7-24)27(39)19-21-8-13-28(26(34)18-21)41-29-14-16-35-37-17-15-25(31(29)37)22-9-11-23(33)12-10-22/h3-18H,19H2,1-2H3
InChIKeyYAIIMZJGAXBMTA-UHFFFAOYSA-N
XLogP6.30
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-[5-(4-aminophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 160996124
3-[2-[3-fluoro-4-[5-(3-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 152845220
1-(4-fluorophenyl)-3-[2-[3-fluoro-4-[5-(1,3-thiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-4-methylpyridin-2-one
CID 160955496
3-[2-[4-[5-(1-cyclohexylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 159817869
4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 58268808
1-[1-[2-[4-[5-(3-amino-4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 149208185
1-(4-fluorophenyl)-N-(3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyphenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 46194994
1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
CID 58268813
4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 58268803
1-(4-fluorophenyl)-3-[2-(3-fluoro-4-pyrazolo[1,5-a]pyridin-4-yloxyphenyl)acetyl]-4-iodopyridin-2-one
CID 159881236
N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
CID 58268845
3-[2-(3-fluoro-4-quinolin-4-yloxyphenyl)acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
CID 158614187

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 58368384) is 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(=O)Cc2ccc(Oc3ccnn4ccc(-c5ccc(F)cc5)c34)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YAIIMZJGAXBMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O3/c1-20-30(32(40)38(36(20)2)24-6-4-3-5-7-24)27(39)19-21-8-13-28(26(34)18-21)41-29-14-16-35-37-17-15-25(31(29)37)22-9-11-23(33)12-10-22/h3-18H,19H2,1-2H3.
What are the key properties of 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 550.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[5-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).