4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

C25H25FN4O2S — CID 46275474

IUPAC4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1
InChIInChI=1S/C25H25FN4O2S/c1-32-14-4-13-28-24(31)20-10-8-18(9-11-20)16-30-23-22(7-3-12-27-23)29-25(30)33-17-19-5-2-6-21(26)15-19/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,28,31)
InChIKeyMDMFMFNRDYKWRA-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.68
Rot. Bonds10

About 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 46275474) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
PubChem CID46275474
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1
InChIInChI=1S/C25H25FN4O2S/c1-32-14-4-13-28-24(31)20-10-8-18(9-11-20)16-30-23-22(7-3-12-27-23)29-25(30)33-17-19-5-2-6-21(26)15-19/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,28,31)
InChIKeyMDMFMFNRDYKWRA-UHFFFAOYSA-N
XLogP4.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92742225
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 20887383
4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 20908321
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20908363
4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 20908458
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20908434

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 46275474) is 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1.
What is the InChIKey of 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is MDMFMFNRDYKWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-32-14-4-13-28-24(31)20-10-8-18(9-11-20)16-30-23-22(7-3-12-27-23)29-25(30)33-17-19-5-2-6-21(26)15-19/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,28,31).
What are the key properties of 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide?
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46275474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).