2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol

C22H22F4N4O3S — CID 163233881

IUPAC2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)c2)C2(CCC2)C1
InChIInChI=1S/C22H22F4N4O3S/c1-34(32,33)28-7-8-29(21(13-28)5-2-6-21)15-3-4-18-14(9-15)12-27-30(18)16-10-17(22(24,25)26)20(23)19(31)11-16/h3-4,9-12,31H,2,5-8,13H2,1H3
InChIKeyPIQWIFHOXSYKIP-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.89
Rot. Bonds3

About 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol

2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol (PubChem CID 163233881) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
PubChem CID163233881
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)c2)C2(CCC2)C1
InChIInChI=1S/C22H22F4N4O3S/c1-34(32,33)28-7-8-29(21(13-28)5-2-6-21)15-3-4-18-14(9-15)12-27-30(18)16-10-17(22(24,25)26)20(23)19(31)11-16/h3-4,9-12,31H,2,5-8,13H2,1H3
InChIKeyPIQWIFHOXSYKIP-UHFFFAOYSA-N
XLogP3.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol (CID 163233881) is 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)c2)C2(CCC2)C1.
What is the InChIKey of 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The InChIKey is PIQWIFHOXSYKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-34(32,33)28-7-8-29(21(13-28)5-2-6-21)15-3-4-18-14(9-15)12-27-30(18)16-10-17(22(24,25)26)20(23)19(31)11-16/h3-4,9-12,31H,2,5-8,13H2,1H3.
What are the key properties of 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol has a molecular weight of 498.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(8-methylsulfonyl-5,8-diazaspiro[3.5]nonan-5-yl)indazol-1-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163233881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).