1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol

C17H20ClF2N3O3S — CID 134373650

IUPAC1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H20ClF2N3O3S/c1-27(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/h4-6,9-10,14,16,24H,2-3,7-8H2,1H3,(H,21,22)/t9-,10+,14?,16?
InChIKeyVJAGGUGSHJZOGV-HISUGCBQSA-N
MW419.88 g/mol
LogP2.80
Rot. Bonds4

About 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-(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 134373650) has the molecular formula C17H20ClF2N3O3S and a molecular weight of 419.88 g/mol. Its IUPAC name is 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 Name1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol
PubChem CID134373650
Molecular FormulaC17H20ClF2N3O3S
Molecular Weight419.88 g/mol
Exact Mass419.09
IUPAC Name1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H20ClF2N3O3S/c1-27(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/h4-6,9-10,14,16,24H,2-3,7-8H2,1H3,(H,21,22)/t9-,10+,14?,16?
InChIKeyVJAGGUGSHJZOGV-HISUGCBQSA-N
XLogP2.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.80
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-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol?
The IUPAC name of 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 134373650) is 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-(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-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol is 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-(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 VJAGGUGSHJZOGV-HISUGCBQSA-N. The full InChI is InChI=1S/C17H20ClF2N3O3S/c1-27(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/h4-6,9-10,14,16,24H,2-3,7-8H2,1H3,(H,21,22)/t9-,10+,14?,16?.
What are the key properties of 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-(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 419.88 g/mol, XLogP of 2.80, 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-[(1S,5R)-3-methylsulfonyl-3-azabicyclo[3.2.1]octan-8-yl]ethanol is sourced from PubChem (CID 134373650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).