1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol

C16H20ClF2N3O3S — CID 134373282

IUPAC1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
SMILESCCS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H20ClF2N3O3S/c1-2-26(24,25)22-5-3-11(4-6-22)16(18,19)15(23)13-8-12(17)7-10-9-20-21-14(10)13/h7-9,11,15,23H,2-6H2,1H3,(H,20,21)
InChIKeySSECIQPJAOFIRF-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.95
Rot. Bonds5

About 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol

1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol (PubChem CID 134373282) has the molecular formula C16H20ClF2N3O3S and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
PubChem CID134373282
Molecular FormulaC16H20ClF2N3O3S
Molecular Weight407.87 g/mol
Exact Mass407.09
IUPAC Name1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
SMILESCCS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H20ClF2N3O3S/c1-2-26(24,25)22-5-3-11(4-6-22)16(18,19)15(23)13-8-12(17)7-10-9-20-21-14(10)13/h7-9,11,15,23H,2-6H2,1H3,(H,20,21)
InChIKeySSECIQPJAOFIRF-UHFFFAOYSA-N
XLogP2.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.95
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-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?
The IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol (CID 134373282) is 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol.
What is the SMILES notation for 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?
The canonical SMILES for 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol is CCS(=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-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?
The InChIKey is SSECIQPJAOFIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N3O3S/c1-2-26(24,25)22-5-3-11(4-6-22)16(18,19)15(23)13-8-12(17)7-10-9-20-21-14(10)13/h7-9,11,15,23H,2-6H2,1H3,(H,20,21).
What are the key properties of 1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?
1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol has a molecular weight of 407.87 g/mol, XLogP of 2.95, 5 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-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol is sourced from PubChem (CID 134373282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).