5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one

C26H25F3N6O3 — CID 158746904

IUPAC5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESCC(C(=O)N1CC(O)C1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H25F3N6O3/c1-16(25(38)33-14-22(37)15-33)34-13-20(11-31-34)19-9-24-30-12-23(35(24)32-10-19)18-4-2-3-17(7-18)8-21(36)5-6-26(27,28)29/h2-4,7,9-13,16,22,37H,5-6,8,14-15H2,1H3
InChIKeyIMZOQTCSCJHUNO-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.48
Rot. Bonds8

About 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (PubChem CID 158746904) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
PubChem CID158746904
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESCC(C(=O)N1CC(O)C1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H25F3N6O3/c1-16(25(38)33-14-22(37)15-33)34-13-20(11-31-34)19-9-24-30-12-23(35(24)32-10-19)18-4-2-3-17(7-18)8-21(36)5-6-26(27,28)29/h2-4,7,9-13,16,22,37H,5-6,8,14-15H2,1H3
InChIKeyIMZOQTCSCJHUNO-UHFFFAOYSA-N
XLogP3.48
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (CID 158746904) is 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is CC(C(=O)N1CC(O)C1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The InChIKey is IMZOQTCSCJHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-16(25(38)33-14-22(37)15-33)34-13-20(11-31-34)19-9-24-30-12-23(35(24)32-10-19)18-4-2-3-17(7-18)8-21(36)5-6-26(27,28)29/h2-4,7,9-13,16,22,37H,5-6,8,14-15H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one has a molecular weight of 526.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 158746904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).