1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol

C51H58Cl3F6N9O7S — CID 158731529

About 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol

1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol (PubChem CID 158731529) has the molecular formula C51H58Cl3F6N9O7S and a molecular weight of 1161.49 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol
• PubChem CID: 158731529
• Molecular Formula: C51H58Cl3F6N9O7S
• Molecular Weight: 1161.49 g/mol
• Exact Mass: 1159.31
• IUPAC Name: 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol
• SMILES: CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1.CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12
• InChI: InChI=1S/C18H21ClFN3O2.C17H20ClF2N3O3S.C16H17ClF3N3O2/c1-10(24)23-6-2-12(3-7-23)18(4-5-18)17(25)14-15(20)13(19)8-11-9-21-22-16(11)14;1-27(25,26)23-7-9-2-3-10(8-23)14(9)17(19,20)16(24)13-5-12(18)4-11-6-21-22-15(11)13;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12/h8-9,12,17,25H,2-7H2,1H3,(H,21,22);4-6,9-10,14,16,24H,2-3,7-8H2,1H3,(H,21,22);6-7,10,15,25H,2-5H2,1H3,(H,21,22)/t;9-,10+,14?,16?
• InChIKey: ILDRMEZELQJXMD-MNRRZDRBSA-N
• XLogP: 9.51
• TPSA: 224.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.49
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol?

The IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol (CID 158731529) is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol.

What is the SMILES notation for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol?

The canonical SMILES for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol is CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1.CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12.

What is the InChIKey of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol?

The InChIKey is ILDRMEZELQJXMD-MNRRZDRBSA-N. The full InChI is InChI=1S/C18H21ClFN3O2.C17H20ClF2N3O3S.C16H17ClF3N3O2/c1-10(24)23-6-2-12(3-7-23)18(4-5-18)17(25)14-15(20)13(19)8-11-9-21-22-16(11)14;1-27(25,26)23-7-9-2-3-10(8-23)14(9)17(19,20)16(24)13-5-12(18)4-11-6-21-22-15(11)13;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12/h8-9,12,17,25H,2-7H2,1H3,(H,21,22);4-6,9-10,14,16,24H,2-3,7-8H2,1H3,(H,21,22);6-7,10,15,25H,2-5H2,1H3,(H,21,22)/t;9-,10+,14?,16?;.

What are the key properties of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol?

1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol has a molecular weight of 1161.49 g/mol, XLogP of 9.51, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol is sourced from PubChem (CID 158731529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).