2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile

C17H16F3N5S2 — CID 90271541

IUPAC2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCCSc1cccnc1C1N(C)c2ncc(SC(F)(F)F)cc2N1CC#N
InChIInChI=1S/C17H16F3N5S2/c1-3-26-13-5-4-7-22-14(13)16-24(2)15-12(25(16)8-6-21)9-11(10-23-15)27-17(18,19)20/h4-5,7,9-10,16H,3,8H2,1-2H3
InChIKeyHAGFGYYTTRUOLR-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile

2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile (PubChem CID 90271541) has the molecular formula C17H16F3N5S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile
PubChem CID90271541
Molecular FormulaC17H16F3N5S2
Molecular Weight411.48 g/mol
Exact Mass411.08
IUPAC Name2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCCSc1cccnc1C1N(C)c2ncc(SC(F)(F)F)cc2N1CC#N
InChIInChI=1S/C17H16F3N5S2/c1-3-26-13-5-4-7-22-14(13)16-24(2)15-12(25(16)8-6-21)9-11(10-23-15)27-17(18,19)20/h4-5,7,9-10,16H,3,8H2,1-2H3
InChIKeyHAGFGYYTTRUOLR-UHFFFAOYSA-N
XLogP4.68
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile (CID 90271541) is 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile is CCSc1cccnc1C1N(C)c2ncc(SC(F)(F)F)cc2N1CC#N.
What is the InChIKey of 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile?
The InChIKey is HAGFGYYTTRUOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S2/c1-3-26-13-5-4-7-22-14(13)16-24(2)15-12(25(16)8-6-21)9-11(10-23-15)27-17(18,19)20/h4-5,7,9-10,16H,3,8H2,1-2H3.
What are the key properties of 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile?
2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile has a molecular weight of 411.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)-2H-imidazo[4,5-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 90271541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).