2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C21H18F3N5O3S — CID 118865290

IUPAC2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C21H18F3N5O3S/c1-4-33(31,32)15-10-12(18-25-8-5-9-26-18)6-7-13(15)19-27-14-11-16(21(22,23)24)28(2)20(30)17(14)29(19)3/h5-11H,4H2,1-3H3
InChIKeyXUHQOWHBBKNWAR-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.21
Rot. Bonds4

About 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118865290) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118865290
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2ncccn2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C21H18F3N5O3S/c1-4-33(31,32)15-10-12(18-25-8-5-9-26-18)6-7-13(15)19-27-14-11-16(21(22,23)24)28(2)20(30)17(14)29(19)3/h5-11H,4H2,1-3H3
InChIKeyXUHQOWHBBKNWAR-UHFFFAOYSA-N
XLogP3.21
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118865290) is 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(-c2ncccn2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is XUHQOWHBBKNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-4-33(31,32)15-10-12(18-25-8-5-9-26-18)6-7-13(15)19-27-14-11-16(21(22,23)24)28(2)20(30)17(14)29(19)3/h5-11H,4H2,1-3H3.
What are the key properties of 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 477.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118865290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).