2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol

C22H22FN3OS — CID 66962922

IUPAC2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol
SMILESCSC1CN(C(c2ccc(F)cc2)C(O)(c2cccnc2)c2cccnc2)C1
InChIInChI=1S/C22H22FN3OS/c1-28-20-14-26(15-20)21(16-6-8-19(23)9-7-16)22(27,17-4-2-10-24-12-17)18-5-3-11-25-13-18/h2-13,20-21,27H,14-15H2,1H3
InChIKeyCZALSMUNRAKYQJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol

2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol (PubChem CID 66962922) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol
PubChem CID66962922
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol
SMILESCSC1CN(C(c2ccc(F)cc2)C(O)(c2cccnc2)c2cccnc2)C1
InChIInChI=1S/C22H22FN3OS/c1-28-20-14-26(15-20)21(16-6-8-19(23)9-7-16)22(27,17-4-2-10-24-12-17)18-5-3-11-25-13-18/h2-13,20-21,27H,14-15H2,1H3
InChIKeyCZALSMUNRAKYQJ-UHFFFAOYSA-N
XLogP3.64
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol?
The IUPAC name of 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol (CID 66962922) is 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol is CSC1CN(C(c2ccc(F)cc2)C(O)(c2cccnc2)c2cccnc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol?
The InChIKey is CZALSMUNRAKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-28-20-14-26(15-20)21(16-6-8-19(23)9-7-16)22(27,17-4-2-10-24-12-17)18-5-3-11-25-13-18/h2-13,20-21,27H,14-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol?
2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol has a molecular weight of 395.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3-methylsulfanylazetidin-1-yl)-1,1-dipyridin-3-ylethanol is sourced from PubChem (CID 66962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).