1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

C28H24F5N5O3S — CID 156895226

IUPAC1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)c[n+]([O-])c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C28H24F5N5O3S/c1-3-42-23-10-18(26(15-34)8-9-26)14-38(40)24(23)20-11-21-22(12-35-20)37(16-27(29,30)28(31,32)33)25(39)36(21)13-17-4-6-19(41-2)7-5-17/h4-7,10-12,14H,3,8-9,13,16H2,1-2H3
InChIKeyOSTFKAWFQAOWDU-UHFFFAOYSA-N
MW605.59 g/mol
LogP5.42
Rot. Bonds9

About 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (PubChem CID 156895226) has the molecular formula C28H24F5N5O3S and a molecular weight of 605.59 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
PubChem CID156895226
Molecular FormulaC28H24F5N5O3S
Molecular Weight605.59 g/mol
Exact Mass605.15
IUPAC Name1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)c[n+]([O-])c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C28H24F5N5O3S/c1-3-42-23-10-18(26(15-34)8-9-26)14-38(40)24(23)20-11-21-22(12-35-20)37(16-27(29,30)28(31,32)33)25(39)36(21)13-17-4-6-19(41-2)7-5-17/h4-7,10-12,14H,3,8-9,13,16H2,1-2H3
InChIKeyOSTFKAWFQAOWDU-UHFFFAOYSA-N
XLogP5.42
TPSA99.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (CID 156895226) is 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)c[n+]([O-])c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1.
What is the InChIKey of 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is OSTFKAWFQAOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N5O3S/c1-3-42-23-10-18(26(15-34)8-9-26)14-38(40)24(23)20-11-21-22(12-35-20)37(16-27(29,30)28(31,32)33)25(39)36(21)13-17-4-6-19(41-2)7-5-17/h4-7,10-12,14H,3,8-9,13,16H2,1-2H3.
What are the key properties of 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 605.59 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 156895226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).