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

C21H15F4N3S — CID 20908726

IUPAC3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
SMILESFc1cccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3cccnc32)c1
InChIInChI=1S/C21H15F4N3S/c22-17-7-2-4-14(11-17)12-28-19-18(8-3-9-26-19)27-20(28)29-13-15-5-1-6-16(10-15)21(23,24)25/h1-11H,12-13H2
InChIKeyGUKLSBFCVVKYPJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.93
Rot. Bonds5

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

3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine (PubChem CID 20908726) has the molecular formula C21H15F4N3S and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
PubChem CID20908726
Molecular FormulaC21H15F4N3S
Molecular Weight417.43 g/mol
Exact Mass417.09
IUPAC Name3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
SMILESFc1cccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3cccnc32)c1
InChIInChI=1S/C21H15F4N3S/c22-17-7-2-4-14(11-17)12-28-19-18(8-3-9-26-19)27-20(28)29-13-15-5-1-6-16(10-15)21(23,24)25/h1-11H,12-13H2
InChIKeyGUKLSBFCVVKYPJ-UHFFFAOYSA-N
XLogP5.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908753
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-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
N-(2-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908721
2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine
CID 117165879
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
3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-amine
CID 79289581
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
2-(chloromethyl)-3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridine
CID 71648916
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine (CID 20908726) is 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine is Fc1cccc(Cn2c(SCc3cccc(C(F)(F)F)c3)nc3cccnc32)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
The InChIKey is GUKLSBFCVVKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3S/c22-17-7-2-4-14(11-17)12-28-19-18(8-3-9-26-19)27-20(28)29-13-15-5-1-6-16(10-15)21(23,24)25/h1-11H,12-13H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine?
3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine has a molecular weight of 417.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 20908726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).