4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide

C30H26ClFN4OS — CID 46288321

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
SMILESCc1ccc(C)c(CNC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4Cl)nc4ccncc43)cc2)c1
InChIInChI=1S/C30H26ClFN4OS/c1-19-3-4-20(2)24(13-19)15-34-29(37)22-7-5-21(6-8-22)17-36-28-16-33-12-11-27(28)35-30(36)38-18-23-9-10-25(32)14-26(23)31/h3-14,16H,15,17-18H2,1-2H3,(H,34,37)
InChIKeyPHCDGTUBHOEBBY-UHFFFAOYSA-N
MW545.08 g/mol
LogP7.11
Rot. Bonds8

About 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide

4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide (PubChem CID 46288321) has the molecular formula C30H26ClFN4OS and a molecular weight of 545.08 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
PubChem CID46288321
Molecular FormulaC30H26ClFN4OS
Molecular Weight545.08 g/mol
Exact Mass544.15
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
SMILESCc1ccc(C)c(CNC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4Cl)nc4ccncc43)cc2)c1
InChIInChI=1S/C30H26ClFN4OS/c1-19-3-4-20(2)24(13-19)15-34-29(37)22-7-5-21(6-8-22)17-36-28-16-33-12-11-27(28)35-30(36)38-18-23-9-10-25(32)14-26(23)31/h3-14,16H,15,17-18H2,1-2H3,(H,34,37)
InChIKeyPHCDGTUBHOEBBY-UHFFFAOYSA-N
XLogP7.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288313
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 46288207
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 46288198
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-[(2-chlorophenyl)methyl]-4-[[3-[(2-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887104
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 46288212
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
N-[(2-chlorophenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288182
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide (CID 46288321) is 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide is Cc1ccc(C)c(CNC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4Cl)nc4ccncc43)cc2)c1.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide?
The InChIKey is PHCDGTUBHOEBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4OS/c1-19-3-4-20(2)24(13-19)15-34-29(37)22-7-5-21(6-8-22)17-36-28-16-33-12-11-27(28)35-30(36)38-18-23-9-10-25(32)14-26(23)31/h3-14,16H,15,17-18H2,1-2H3,(H,34,37).
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide?
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide has a molecular weight of 545.08 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide is sourced from PubChem (CID 46288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).