2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine

C21H16F4N4O2S — CID 157487655

IUPAC2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cc(C)cc(F)c2)cnc1-n1cc2ncc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H16F4N4O2S/c1-3-32(30,31)19-7-14(13-4-12(2)5-16(22)6-13)9-27-20(19)29-11-18-17(28-29)8-15(10-26-18)21(23,24)25/h4-11H,3H2,1-2H3
InChIKeyBWXBJLXSHJQPEG-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.74
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine

2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine (PubChem CID 157487655) has the molecular formula C21H16F4N4O2S and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine
PubChem CID157487655
Molecular FormulaC21H16F4N4O2S
Molecular Weight464.44 g/mol
Exact Mass464.09
IUPAC Name2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine
SMILESCCS(=O)(=O)c1cc(-c2cc(C)cc(F)c2)cnc1-n1cc2ncc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H16F4N4O2S/c1-3-32(30,31)19-7-14(13-4-12(2)5-16(22)6-13)9-27-20(19)29-11-18-17(28-29)8-15(10-26-18)21(23,24)25/h4-11H,3H2,1-2H3
InChIKeyBWXBJLXSHJQPEG-UHFFFAOYSA-N
XLogP4.74
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methanesulfonyl-2-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 9947370
2-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 9968215
2-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10110609
{4-[2-(5-Methanesulfonyl-pyridin-2-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-dimethyl-amine
CID 10136249
2-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 10270065
2-[3-Difluoromethyl-5-(4-fluoro-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 18624104
5-Methanesulfonyl-2-(4-methyl-5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 18624133
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 68021959
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 68022035
7-Ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 90217427
7-Ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90217984
7-Ethyl-4-[4'-(ethylsulfonyl)-6-fluorobiphenyl-3-yl]-7H-imidazo[4,5-c]pyridazine
CID 90224616

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine (CID 157487655) is 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine is CCS(=O)(=O)c1cc(-c2cc(C)cc(F)c2)cnc1-n1cc2ncc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine?
The InChIKey is BWXBJLXSHJQPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2S/c1-3-32(30,31)19-7-14(13-4-12(2)5-16(22)6-13)9-27-20(19)29-11-18-17(28-29)8-15(10-26-18)21(23,24)25/h4-11H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine?
2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine has a molecular weight of 464.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 157487655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).