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

C16H14BrF3N4OS — CID 118865195

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C16H14BrF3N4OS/c1-4-26-10-5-8(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
InChIKeyMVGOCJOMUQUTIW-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.23
Rot. Bonds3

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

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118865195) has the molecular formula C16H14BrF3N4OS and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118865195
Molecular FormulaC16H14BrF3N4OS
Molecular Weight447.28 g/mol
Exact Mass446.00
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C16H14BrF3N4OS/c1-4-26-10-5-8(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
InChIKeyMVGOCJOMUQUTIW-UHFFFAOYSA-N
XLogP4.23
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118865195) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is MVGOCJOMUQUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4OS/c1-4-26-10-5-8(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-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 447.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118865195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).