1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol

C48H56Cl3F4N7O6S — CID 157380094

About 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol

1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol (PubChem CID 157380094) has the molecular formula C48H56Cl3F4N7O6S and a molecular weight of 1041.44 g/mol. Its IUPAC name is 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol.

Molecular Properties

• Compound Name: 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol
• PubChem CID: 157380094
• Molecular Formula: C48H56Cl3F4N7O6S
• Molecular Weight: 1041.44 g/mol
• Exact Mass: 1039.30
• IUPAC Name: 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol
• SMILES: CC(C)S(=O)(=O)N1CC2CCC(C1)C2CC(O)c1cc(Cl)cc2cn[nH]c12.OC(c1c(F)c(Cl)cc2cn[nH]c12)C(F)(F)C1(O)CCC1.OC(c1c(F)c(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2
• InChI: InChI=1S/C19H26ClN3O3S.C16H18ClFN2O.C13H12ClF3N2O2/c1-11(2)27(25,26)23-9-12-3-4-13(10-23)16(12)7-18(24)17-6-15(20)5-14-8-21-22-19(14)17;17-11-7-10-8-19-20-14(10)12(13(11)18)15(21)16-4-1-9(2-5-16)3-6-16;14-7-4-6-5-18-19-10(6)8(9(7)15)11(20)13(16,17)12(21)2-1-3-12/h5-6,8,11-13,16,18,24H,3-4,7,9-10H2,1-2H3,(H,21,22);7-9,15,21H,1-6H2,(H,19,20);4-5,11,20-21H,1-3H2,(H,18,19)
• InChIKey: BKTXGSAQZPHHHG-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 204.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.44
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol?

The IUPAC name of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol (CID 157380094) is 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol.

What is the SMILES notation for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol?

The canonical SMILES for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol is CC(C)S(=O)(=O)N1CC2CCC(C1)C2CC(O)c1cc(Cl)cc2cn[nH]c12.OC(c1c(F)c(Cl)cc2cn[nH]c12)C(F)(F)C1(O)CCC1.OC(c1c(F)c(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.

What is the InChIKey of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol?

The InChIKey is BKTXGSAQZPHHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S.C16H18ClFN2O.C13H12ClF3N2O2/c1-11(2)27(25,26)23-9-12-3-4-13(10-23)16(12)7-18(24)17-6-15(20)5-14-8-21-22-19(14)17;17-11-7-10-8-19-20-14(10)12(13(11)18)15(21)16-4-1-9(2-5-16)3-6-16;14-7-4-6-5-18-19-10(6)8(9(7)15)11(20)13(16,17)12(21)2-1-3-12/h5-6,8,11-13,16,18,24H,3-4,7,9-10H2,1-2H3,(H,21,22);7-9,15,21H,1-6H2,(H,19,20);4-5,11,20-21H,1-3H2,(H,18,19).

What are the key properties of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol?

1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol has a molecular weight of 1041.44 g/mol, XLogP of 10.63, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol;1-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]cyclobutan-1-ol;1-(5-chloro-1H-indazol-7-yl)-2-(3-propan-2-ylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl)ethanol is sourced from PubChem (CID 157380094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).