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

C29H27F5N5O3S+ — CID 166806981

IUPAC1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)c[n+](OC)c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C29H27F5N5O3S/c1-4-43-24-11-19(27(16-35)9-10-27)15-39(42-3)25(24)21-12-22-23(13-36-21)38(17-28(30,31)29(32,33)34)26(40)37(22)14-18-5-7-20(41-2)8-6-18/h5-8,11-13,15H,4,9-10,14,17H2,1-3H3/q+1
InChIKeyLPPDTCIORNNFPO-UHFFFAOYSA-N
MW620.62 g/mol
LogP5.13
Rot. Bonds10

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

1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (PubChem CID 166806981) has the molecular formula C29H27F5N5O3S+ and a molecular weight of 620.62 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
PubChem CID166806981
Molecular FormulaC29H27F5N5O3S+
Molecular Weight620.62 g/mol
Exact Mass620.17
IUPAC Name1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)c[n+](OC)c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C29H27F5N5O3S/c1-4-43-24-11-19(27(16-35)9-10-27)15-39(42-3)25(24)21-12-22-23(13-36-21)38(17-28(30,31)29(32,33)34)26(40)37(22)14-18-5-7-20(41-2)8-6-18/h5-8,11-13,15H,4,9-10,14,17H2,1-3H3/q+1
InChIKeyLPPDTCIORNNFPO-UHFFFAOYSA-N
XLogP5.13
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (CID 166806981) is 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)c[n+](OC)c1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2Cc1ccc(OC)cc1.
What is the InChIKey of 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is LPPDTCIORNNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N5O3S/c1-4-43-24-11-19(27(16-35)9-10-27)15-39(42-3)25(24)21-12-22-23(13-36-21)38(17-28(30,31)29(32,33)34)26(40)37(22)14-18-5-7-20(41-2)8-6-18/h5-8,11-13,15H,4,9-10,14,17H2,1-3H3/q+1.
What are the key properties of 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 620.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfanyl-1-methoxy-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166806981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).