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

C15H18ClF2N3O3S — CID 134373487

IUPAC1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
SMILESCS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C15H18ClF2N3O3S/c1-25(23,24)21-4-2-10(3-5-21)15(17,18)14(22)12-7-11(16)6-9-8-19-20-13(9)12/h6-8,10,14,22H,2-5H2,1H3,(H,19,20)
InChIKeyRIWUIGIGPTWKLV-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.56
Rot. Bonds4

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

1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol (PubChem CID 134373487) has the molecular formula C15H18ClF2N3O3S and a molecular weight of 393.84 g/mol. Its IUPAC name is 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol.

Molecular Properties

Compound Name1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
PubChem CID134373487
Molecular FormulaC15H18ClF2N3O3S
Molecular Weight393.84 g/mol
Exact Mass393.07
IUPAC Name1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol
SMILESCS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C15H18ClF2N3O3S/c1-25(23,24)21-4-2-10(3-5-21)15(17,18)14(22)12-7-11(16)6-9-8-19-20-13(9)12/h6-8,10,14,22H,2-5H2,1H3,(H,19,20)
InChIKeyRIWUIGIGPTWKLV-UHFFFAOYSA-N
XLogP2.56
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol (CID 134373487) is 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol.
What is the SMILES notation for 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The canonical SMILES for 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol is CS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
The InChIKey is RIWUIGIGPTWKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O3S/c1-25(23,24)21-4-2-10(3-5-21)15(17,18)14(22)12-7-11(16)6-9-8-19-20-13(9)12/h6-8,10,14,22H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol?
1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol has a molecular weight of 393.84 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-(1-methylsulfonylpiperidin-4-yl)ethanol is sourced from PubChem (CID 134373487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).