1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol

C15H17ClF3N3O3S — CID 134373860

IUPAC1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
SMILESCS(=O)(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C15H17ClF3N3O3S/c1-26(24,25)22-4-2-9(3-5-22)15(18,19)14(23)11-12(17)10(16)6-8-7-20-21-13(8)11/h6-7,9,14,23H,2-5H2,1H3,(H,20,21)
InChIKeyZDUFJLQMVIEIAI-UHFFFAOYSA-N
MW411.83 g/mol
LogP2.70
Rot. Bonds4

About 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol

1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol (PubChem CID 134373860) has the molecular formula C15H17ClF3N3O3S and a molecular weight of 411.83 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
PubChem CID134373860
Molecular FormulaC15H17ClF3N3O3S
Molecular Weight411.83 g/mol
Exact Mass411.06
IUPAC Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
SMILESCS(=O)(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C15H17ClF3N3O3S/c1-26(24,25)22-4-2-9(3-5-22)15(18,19)14(23)11-12(17)10(16)6-8-7-20-21-13(8)11/h6-7,9,14,23H,2-5H2,1H3,(H,20,21)
InChIKeyZDUFJLQMVIEIAI-UHFFFAOYSA-N
XLogP2.70
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol (CID 134373860) is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The canonical SMILES for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol is CS(=O)(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The InChIKey is ZDUFJLQMVIEIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O3S/c1-26(24,25)22-4-2-9(3-5-22)15(18,19)14(23)11-12(17)10(16)6-8-7-20-21-13(8)11/h6-7,9,14,23H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol has a molecular weight of 411.83 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol is sourced from PubChem (CID 134373860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).