4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile

C23H26FN3O3S — CID 123649209

IUPAC4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile
SMILESCCC(O)C(CC)(c1ccc(C#N)cc1)n1ncc2c(CCS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C23H26FN3O3S/c1-4-22(28)23(5-2,18-8-6-16(14-25)7-9-18)27-21-13-19(24)12-17(20(21)15-26-27)10-11-31(3,29)30/h6-9,12-13,15,22,28H,4-5,10-11H2,1-3H3
InChIKeyYDCUAUKPAMTMTL-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.56
Rot. Bonds8

About 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile

4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile (PubChem CID 123649209) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile
PubChem CID123649209
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile
SMILESCCC(O)C(CC)(c1ccc(C#N)cc1)n1ncc2c(CCS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C23H26FN3O3S/c1-4-22(28)23(5-2,18-8-6-16(14-25)7-9-18)27-21-13-19(24)12-17(20(21)15-26-27)10-11-31(3,29)30/h6-9,12-13,15,22,28H,4-5,10-11H2,1-3H3
InChIKeyYDCUAUKPAMTMTL-UHFFFAOYSA-N
XLogP3.56
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 72722204
N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]methanesulfonamide
CID 73051033
N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide
CID 73051036
N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]-6-fluoroindazol-4-yl]ethanesulfonamide
CID 73051184
N-[1-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]methanesulfonamide
CID 73053077
N-[6-fluoro-1-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]methanesulfonamide
CID 73053221
N-[6-fluoro-1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 155536089
N-[1-[(3R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 155545121
N-[1-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 57524239
N-(6-fluoro-1-(2-hydroxy-3-(4-(trifluoromethyl)phenyl)pentan-3-yl)-1H-indazol-4-yl)methanesulfonamide
CID 57524306
N-(1-(1-hydroxy-2-(4-(trifluoromethyl)phenyl)butan-2-yl)-1H-indazol-4-yl)methanesulfonamide
CID 70563853
N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 73051032

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile?
The IUPAC name of 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile (CID 123649209) is 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile is CCC(O)C(CC)(c1ccc(C#N)cc1)n1ncc2c(CCS(C)(=O)=O)cc(F)cc21.
What is the InChIKey of 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile?
The InChIKey is YDCUAUKPAMTMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-4-22(28)23(5-2,18-8-6-16(14-25)7-9-18)27-21-13-19(24)12-17(20(21)15-26-27)10-11-31(3,29)30/h6-9,12-13,15,22,28H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile?
4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile has a molecular weight of 443.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-fluoro-4-(2-methylsulfonylethyl)indazol-1-yl]-4-hydroxyhexan-3-yl]benzonitrile is sourced from PubChem (CID 123649209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).