2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol

C₃₃H₄₁Cl₂F₂N₅O₄S — CID 159640730

About 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol

2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol (PubChem CID 159640730) has the molecular formula C₃₃H₄₁Cl₂F₂N₅O₄S and a molecular weight of 712.69 g/mol. Its IUPAC name is 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
• PubChem CID: 159640730
• Molecular Formula: C₃₃H₄₁Cl₂F₂N₅O₄S
• Molecular Weight: 712.69 g/mol
• Exact Mass: 711.22
• IUPAC Name: 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol
• SMILES: CCS(=O)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.OC(CC1C2CCCC1CC2)c1cc(Cl)cc2cn[nH]c12
• InChI: InChI=1S/C17H21ClN2O.C16H20ClF2N3O3S/c18-13-6-12-9-19-20-17(12)15(7-13)16(21)8-14-10-2-1-3-11(14)5-4-10;1-2-26(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/h6-7,9-11,14,16,21H,1-5,8H2,(H,19,20);7-9,11,15,23H,2-6H2,1H3,(H,20,21)
• InChIKey: MQHZRVRDPUFRLX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?

The IUPAC name of 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol (CID 159640730) is 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol.

What is the SMILES notation for 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?

The canonical SMILES for 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;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.OC(CC1C2CCCC1CC2)c1cc(Cl)cc2cn[nH]c12.

What is the InChIKey of 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?

The InChIKey is MQHZRVRDPUFRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O.C16H20ClF2N3O3S/c18-13-6-12-9-19-20-17(12)15(7-13)16(21)8-14-10-2-1-3-11(14)5-4-10;1-2-26(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/h6-7,9-11,14,16,21H,1-5,8H2,(H,19,20);7-9,11,15,23H,2-6H2,1H3,(H,20,21).

What are the key properties of 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol?

2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol has a molecular weight of 712.69 g/mol, XLogP of 7.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bicyclo[3.2.1]octanyl)-1-(5-chloro-1H-indazol-7-yl)ethanol;1-(5-chloro-1H-indazol-7-yl)-2-(1-ethylsulfonylpiperidin-4-yl)-2,2-difluoroethanol is sourced from PubChem (CID 159640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159640730 — identifiers, structure, computed properties (public domain)

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