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

C16H14BrF3N4O3S — CID 118865160

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C16H14BrF3N4O3S/c1-4-28(26,27)10-5-8(17)7-21-12(10)14-22-9-6-11(16(18,19)20)23(2)15(25)13(9)24(14)3/h5-7H,4H2,1-3H3
InChIKeyDERZERIPTUNNFI-UHFFFAOYSA-N
MW479.28 g/mol
LogP2.91
Rot. Bonds3

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

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118865160) has the molecular formula C16H14BrF3N4O3S and a molecular weight of 479.28 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118865160
Molecular FormulaC16H14BrF3N4O3S
Molecular Weight479.28 g/mol
Exact Mass477.99
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C16H14BrF3N4O3S/c1-4-28(26,27)10-5-8(17)7-21-12(10)14-22-9-6-11(16(18,19)20)23(2)15(25)13(9)24(14)3/h5-7H,4H2,1-3H3
InChIKeyDERZERIPTUNNFI-UHFFFAOYSA-N
XLogP2.91
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118865160) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is DERZERIPTUNNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O3S/c1-4-28(26,27)10-5-8(17)7-21-12(10)14-22-9-6-11(16(18,19)20)23(2)15(25)13(9)24(14)3/h5-7H,4H2,1-3H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 479.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118865160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).