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

C16H12F6N4OS — CID 145063627

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C
InChIInChI=1S/C16H12F6N4OS/c1-3-28-9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27)
InChIKeyLFGZOLCJGNOBRV-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.47
Rot. Bonds3

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

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 145063627) has the molecular formula C16H12F6N4OS and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
PubChem CID145063627
Molecular FormulaC16H12F6N4OS
Molecular Weight422.35 g/mol
Exact Mass422.06
IUPAC Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C
InChIInChI=1S/C16H12F6N4OS/c1-3-28-9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27)
InChIKeyLFGZOLCJGNOBRV-UHFFFAOYSA-N
XLogP4.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one (CID 145063627) is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one is CCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)[nH]c(=O)c2n1C.
What is the InChIKey of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is LFGZOLCJGNOBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4OS/c1-3-28-9-4-7(15(17,18)19)6-23-11(9)13-24-8-5-10(16(20,21)22)25-14(27)12(8)26(13)2/h4-6H,3H2,1-2H3,(H,25,27).
What are the key properties of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one?
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 422.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 145063627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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