5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C22H19FN4OS — CID 30836504

IUPAC5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESO=c1c2nc(N3CCCC3)sc2c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN4OS/c23-17-10-6-7-15(13-17)14-27-21(28)19-20(18(25-27)16-8-2-1-3-9-16)29-22(24-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyYHLVIJIFHDJNBA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.31
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 30836504) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID30836504
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESO=c1c2nc(N3CCCC3)sc2c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN4OS/c23-17-10-6-7-15(13-17)14-27-21(28)19-20(18(25-27)16-8-2-1-3-9-16)29-22(24-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyYHLVIJIFHDJNBA-UHFFFAOYSA-N
XLogP4.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 30836504) is 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is O=c1c2nc(N3CCCC3)sc2c(-c2ccccc2)nn1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is YHLVIJIFHDJNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-17-10-6-7-15(13-17)14-27-21(28)19-20(18(25-27)16-8-2-1-3-9-16)29-22(24-19)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 406.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 30836504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).