6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride

C26H25ClF2N4O3S — CID 118664735

IUPAC6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1.Cl
InChIInChI=1S/C26H24F2N4O3S.ClH/c1-36(33,34)22-4-2-3-19(11-22)23-13-30-32-14-20(12-29-24(23)32)18-5-7-21(8-6-18)35-25(9-10-25)15-31-16-26(27,28)17-31;/h2-8,11-14H,9-10,15-17H2,1H3;1H
InChIKeyWADVRNZXSDNSRA-UHFFFAOYSA-N
MW547.03 g/mol
LogP4.75
Rot. Bonds7

About 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride

6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride (PubChem CID 118664735) has the molecular formula C26H25ClF2N4O3S and a molecular weight of 547.03 g/mol. Its IUPAC name is 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride
PubChem CID118664735
Molecular FormulaC26H25ClF2N4O3S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Name6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1.Cl
InChIInChI=1S/C26H24F2N4O3S.ClH/c1-36(33,34)22-4-2-3-19(11-22)23-13-30-32-14-20(12-29-24(23)32)18-5-7-21(8-6-18)35-25(9-10-25)15-31-16-26(27,28)17-31;/h2-8,11-14H,9-10,15-17H2,1H3;1H
InChIKeyWADVRNZXSDNSRA-UHFFFAOYSA-N
XLogP4.75
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)piperidine
CID 5329450
4-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329446
Benzyl(2-methoxyethyl)(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)amine
CID 5329451
4-(4-Methanesulfonyl-phenoxy)-1-[1-(4-trifluoromethyl-benzyl)-piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 57965013
4-[6-[4-[1,1-Dimethyl-2-(1-piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664795
3-(4-Methoxyphenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1481811
6-(Tert-butylsulfonyl)-3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
CID 1481763
6-[4-(2-Piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156018215
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379800
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[2-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379803
6-(3-Methylsulfonylphenyl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117769604
7-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098402

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride?
The IUPAC name of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride (CID 118664735) is 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride.
What is the SMILES notation for 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride?
The canonical SMILES for 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1.Cl.
What is the InChIKey of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride?
The InChIKey is WADVRNZXSDNSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3S.ClH/c1-36(33,34)22-4-2-3-19(11-22)23-13-30-32-14-20(12-29-24(23)32)18-5-7-21(8-6-18)35-25(9-10-25)15-31-16-26(27,28)17-31;/h2-8,11-14H,9-10,15-17H2,1H3;1H.
What are the key properties of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride?
6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride has a molecular weight of 547.03 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride is sourced from PubChem (CID 118664735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).