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

C29H25FN4OS — CID 20908295

IUPAC4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CSc3nc4cccnc4n3Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C29H25FN4OS/c1-20-4-6-21(7-5-20)17-32-28(35)24-12-8-23(9-13-24)19-36-29-33-26-3-2-16-31-27(26)34(29)18-22-10-14-25(30)15-11-22/h2-16H,17-19H2,1H3,(H,32,35)
InChIKeyIQBMGPYQFBVGCK-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.15
Rot. Bonds8

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

4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 20908295) has the molecular formula C29H25FN4OS and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID20908295
Molecular FormulaC29H25FN4OS
Molecular Weight496.61 g/mol
Exact Mass496.17
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CSc3nc4cccnc4n3Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C29H25FN4OS/c1-20-4-6-21(7-5-20)17-32-28(35)24-12-8-23(9-13-24)19-36-29-33-26-3-2-16-31-27(26)34(29)18-22-10-14-25(30)15-11-22/h2-16H,17-19H2,1H3,(H,32,35)
InChIKeyIQBMGPYQFBVGCK-UHFFFAOYSA-N
XLogP6.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
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-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20908363
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
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-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 20887377
N-[(5-methylfuran-2-yl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887344
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 93183828

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide (CID 20908295) is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(CSc3nc4cccnc4n3Cc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is IQBMGPYQFBVGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS/c1-20-4-6-21(7-5-20)17-32-28(35)24-12-8-23(9-13-24)19-36-29-33-26-3-2-16-31-27(26)34(29)18-22-10-14-25(30)15-11-22/h2-16H,17-19H2,1H3,(H,32,35).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide?
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 20908295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).