6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one

C17H15F5N4OS — CID 156895206

IUPAC6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one
SMILESCCSc1cccnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C
InChIInChI=1S/C17H15F5N4OS/c1-3-28-13-5-4-6-23-14(13)10-7-11-12(8-24-10)26(15(27)25(11)2)9-16(18,19)17(20,21)22/h4-8H,3,9H2,1-2H3
InChIKeyQWTXHEIEGPDEMU-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.11
Rot. Bonds5

About 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one

6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 156895206) has the molecular formula C17H15F5N4OS and a molecular weight of 418.39 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one
PubChem CID156895206
Molecular FormulaC17H15F5N4OS
Molecular Weight418.39 g/mol
Exact Mass418.09
IUPAC Name6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one
SMILESCCSc1cccnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C
InChIInChI=1S/C17H15F5N4OS/c1-3-28-13-5-4-6-23-14(13)10-7-11-12(8-24-10)26(15(27)25(11)2)9-16(18,19)17(20,21)22/h4-8H,3,9H2,1-2H3
InChIKeyQWTXHEIEGPDEMU-UHFFFAOYSA-N
XLogP4.11
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one (CID 156895206) is 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one is CCSc1cccnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C.
What is the InChIKey of 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is QWTXHEIEGPDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4OS/c1-3-28-13-5-4-6-23-14(13)10-7-11-12(8-24-10)26(15(27)25(11)2)9-16(18,19)17(20,21)22/h4-8H,3,9H2,1-2H3.
What are the key properties of 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one?
6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 418.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2-pyridinyl)-1-methyl-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 156895206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).