N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

C28H23F3N4O2S — CID 46288304

IUPACN-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)cc2)o1
InChIInChI=1S/C28H23F3N4O2S/c1-18-5-10-23(37-18)14-33-26(36)21-8-6-19(7-9-21)16-35-25-15-32-12-11-24(25)34-27(35)38-17-20-3-2-4-22(13-20)28(29,30)31/h2-13,15H,14,16-17H2,1H3,(H,33,36)
InChIKeyBHJXEDIGSIIAGG-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.62
Rot. Bonds8

About N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 46288304) has the molecular formula C28H23F3N4O2S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID46288304
Molecular FormulaC28H23F3N4O2S
Molecular Weight536.58 g/mol
Exact Mass536.15
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)cc2)o1
InChIInChI=1S/C28H23F3N4O2S/c1-18-5-10-23(37-18)14-33-26(36)21-8-6-19(7-9-21)16-35-25-15-32-12-11-24(25)34-27(35)38-17-20-3-2-4-22(13-20)28(29,30)31/h2-13,15H,14,16-17H2,1H3,(H,33,36)
InChIKeyBHJXEDIGSIIAGG-UHFFFAOYSA-N
XLogP6.62
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
N-(furan-2-ylmethyl)-4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891081
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-[(5-methylfuran-2-yl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887344
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 20891285

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 46288304) is N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)cc2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is BHJXEDIGSIIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2S/c1-18-5-10-23(37-18)14-33-26(36)21-8-6-19(7-9-21)16-35-25-15-32-12-11-24(25)34-27(35)38-17-20-3-2-4-22(13-20)28(29,30)31/h2-13,15H,14,16-17H2,1H3,(H,33,36).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 46288304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).