3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine

C21H15ClF3N3S — CID 20908753

IUPAC3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
SMILESFC(F)(F)c1cccc(CSc2nc3cccnc3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H15ClF3N3S/c22-17-8-6-14(7-9-17)12-28-19-18(5-2-10-26-19)27-20(28)29-13-15-3-1-4-16(11-15)21(23,24)25/h1-11H,12-13H2
InChIKeyWHAQFIJUVYKYBN-UHFFFAOYSA-N
MW433.89 g/mol
LogP6.44
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine

3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine (PubChem CID 20908753) has the molecular formula C21H15ClF3N3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
PubChem CID20908753
Molecular FormulaC21H15ClF3N3S
Molecular Weight433.89 g/mol
Exact Mass433.06
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
SMILESFC(F)(F)c1cccc(CSc2nc3cccnc3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H15ClF3N3S/c22-17-8-6-14(7-9-17)12-28-19-18(5-2-10-26-19)27-20(28)29-13-15-3-1-4-16(11-15)21(23,24)25/h1-11H,12-13H2
InChIKeyWHAQFIJUVYKYBN-UHFFFAOYSA-N
XLogP6.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908726
N-[2-(trifluoromethyl)phenyl]-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908717
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
N-(2-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908721
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
3-[(3-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908577
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20908548
2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine
CID 117165879
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine (CID 20908753) is 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine is FC(F)(F)c1cccc(CSc2nc3cccnc3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The InChIKey is WHAQFIJUVYKYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3S/c22-17-8-6-14(7-9-17)12-28-19-18(5-2-10-26-19)27-20(28)29-13-15-3-1-4-16(11-15)21(23,24)25/h1-11H,12-13H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine has a molecular weight of 433.89 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 20908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).