6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile

C20H17F3N6O3S — CID 158062441

IUPAC6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cn3)ncn2)c1
InChIInChI=1S/C20H17F3N6O3S/c1-2-33(30,31)14-4-5-16(32-11-20(21,22)23)15(7-14)28-18-8-19(27-12-26-18)29-17-6-3-13(9-24)10-25-17/h3-8,10,12H,2,11H2,1H3,(H2,25,26,27,28,29)
InChIKeyFKURZCSXUBZIOQ-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.97
Rot. Bonds8

About 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile

6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 158062441) has the molecular formula C20H17F3N6O3S and a molecular weight of 478.46 g/mol. Its IUPAC name is 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID158062441
Molecular FormulaC20H17F3N6O3S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC Name6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cn3)ncn2)c1
InChIInChI=1S/C20H17F3N6O3S/c1-2-33(30,31)14-4-5-16(32-11-20(21,22)23)15(7-14)28-18-8-19(27-12-26-18)29-17-6-3-13(9-24)10-25-17/h3-8,10,12H,2,11H2,1H3,(H2,25,26,27,28,29)
InChIKeyFKURZCSXUBZIOQ-UHFFFAOYSA-N
XLogP3.97
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile (CID 158062441) is 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile is CCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C#N)cn3)ncn2)c1.
What is the InChIKey of 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is FKURZCSXUBZIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S/c1-2-33(30,31)14-4-5-16(32-11-20(21,22)23)15(7-14)28-18-8-19(27-12-26-18)29-17-6-3-13(9-24)10-25-17/h3-8,10,12H,2,11H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile?
6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 478.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 158062441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).