2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

C18H16F3N5O2S — CID 138472892

IUPAC2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-n1cc2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H16F3N5O2S/c1-4-29(27,28)14-5-12(17(2,3)10-22)8-24-16(14)26-9-11-7-23-15(18(19,20)21)6-13(11)25-26/h5-9H,4H2,1-3H3
InChIKeyWDIQGZFTFHVEPX-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.43
Rot. Bonds4

About 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 138472892) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID138472892
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-n1cc2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H16F3N5O2S/c1-4-29(27,28)14-5-12(17(2,3)10-22)8-24-16(14)26-9-11-7-23-15(18(19,20)21)6-13(11)25-26/h5-9H,4H2,1-3H3
InChIKeyWDIQGZFTFHVEPX-UHFFFAOYSA-N
XLogP3.43
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 118871958
2-[3-ethylsulfonyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 130337005
2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
CID 142414423
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081
2-[5-ethylsulfinyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 142414421
2-[5-ethylsulfonyl-6-[3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 155690521
2-[3-ethylsulfonyl-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine
CID 157487655
N-[dimethyl(oxo)-λ6-sulfanylidene]-5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-b]pyridin-2-yl]pyridine-3-carboxamide
CID 146412563
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
CID 72704062
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
CID 142414434
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 175833312

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 138472892) is 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1-n1cc2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is WDIQGZFTFHVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-4-29(27,28)14-5-12(17(2,3)10-22)8-24-16(14)26-9-11-7-23-15(18(19,20)21)6-13(11)25-26/h5-9H,4H2,1-3H3.
What are the key properties of 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 423.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-6-[6-(trifluoromethyl)pyrazolo[4,3-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 138472892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).