3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

C25H22F2N4O3S — CID 118670206

IUPAC3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C25H22F2N4O3S/c26-25(27)15-30(16-25)14-24(8-9-24)34-20-6-4-17(5-7-20)19-11-28-23-22(12-29-31(23)13-19)18-2-1-3-21(10-18)35(32)33/h1-7,10-13H,8-9,14-16H2,(H,32,33)
InChIKeyCANJRFLKSSZURZ-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.51
Rot. Bonds7

About 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (PubChem CID 118670206) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
PubChem CID118670206
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC Name3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C25H22F2N4O3S/c26-25(27)15-30(16-25)14-24(8-9-24)34-20-6-4-17(5-7-20)19-11-28-23-22(12-29-31(23)13-19)18-2-1-3-21(10-18)35(32)33/h1-7,10-13H,8-9,14-16H2,(H,32,33)
InChIKeyCANJRFLKSSZURZ-UHFFFAOYSA-N
XLogP4.51
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
4-[6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664628
4-[6-[4-[1,1-Dimethyl-2-(1-piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664795
4-[6-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664894
3-(4-Methoxyphenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1481811
3-(2-Fluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156014743
3-(4-Fluorophenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156015931
3-(2,3-Difluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156016519
3-(3-Fluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156018687
3-(2-Fluorophenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156010128
3-(2,3-Difluorophenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156013477
3-(4-Fluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156013911

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The IUPAC name of 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (CID 118670206) is 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.
What is the SMILES notation for 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The canonical SMILES for 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is O=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1.
What is the InChIKey of 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The InChIKey is CANJRFLKSSZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c26-25(27)15-30(16-25)14-24(8-9-24)34-20-6-4-17(5-7-20)19-11-28-23-22(12-29-31(23)13-19)18-2-1-3-21(10-18)35(32)33/h1-7,10-13H,8-9,14-16H2,(H,32,33).
What are the key properties of 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid has a molecular weight of 496.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is sourced from PubChem (CID 118670206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).