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

C26H24F2N4O3S — CID 118664736

IUPAC6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C26H24F2N4O3S/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
InChIKeyUYHBIWBOOFKKIR-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.33
Rot. Bonds7

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

6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 118664736) has the molecular formula C26H24F2N4O3S and a molecular weight of 510.57 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.

Molecular Properties

Compound Name6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID118664736
Molecular FormulaC26H24F2N4O3S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Name6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1
InChIInChI=1S/C26H24F2N4O3S/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
InChIKeyUYHBIWBOOFKKIR-UHFFFAOYSA-N
XLogP4.33
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 118664736) is 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
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?
The canonical SMILES for 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CC(F)(F)C6)CC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UYHBIWBOOFKKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3S/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.
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?
6-[4-[1-[(3,3-difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 510.57 g/mol, XLogP of 4.33, 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 is sourced from PubChem (CID 118664736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).