tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate

C19H18F4N4O2S — CID 168898857

IUPACtert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(SNC(c3ccc(F)cc3)C(F)(F)F)cnc21
InChIInChI=1S/C19H18F4N4O2S/c1-18(2,3)29-17(28)27-10-25-14-8-13(9-24-16(14)27)30-26-15(19(21,22)23)11-4-6-12(20)7-5-11/h4-10,15,26H,1-3H3
InChIKeyAAARWNGWEBDODE-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.25
Rot. Bonds4

About tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate

tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate (PubChem CID 168898857) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate
PubChem CID168898857
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC Nametert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(SNC(c3ccc(F)cc3)C(F)(F)F)cnc21
InChIInChI=1S/C19H18F4N4O2S/c1-18(2,3)29-17(28)27-10-25-14-8-13(9-24-16(14)27)30-26-15(19(21,22)23)11-4-6-12(20)7-5-11/h4-10,15,26H,1-3H3
InChIKeyAAARWNGWEBDODE-UHFFFAOYSA-N
XLogP5.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazo[4,5-b]pyridin-6-yl]tin
CID 141207711
ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168898169
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
CID 168898703
ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
CID 168899178
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate
CID 168899182
tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate
CID 138503637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate (CID 168898857) is tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate is CC(C)(C)OC(=O)n1cnc2cc(SNC(c3ccc(F)cc3)C(F)(F)F)cnc21.
What is the InChIKey of tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate?
The InChIKey is AAARWNGWEBDODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c1-18(2,3)29-17(28)27-10-25-14-8-13(9-24-16(14)27)30-26-15(19(21,22)23)11-4-6-12(20)7-5-11/h4-10,15,26H,1-3H3.
What are the key properties of tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate?
tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 168898857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).