2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine

C22H19ClFN3S — CID 20890946

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine
SMILESCc1ccc(C)c(Cn2c(SCc3c(F)cccc3Cl)nc3ccncc32)c1
InChIInChI=1S/C22H19ClFN3S/c1-14-6-7-15(2)16(10-14)12-27-21-11-25-9-8-20(21)26-22(27)28-13-17-18(23)4-3-5-19(17)24/h3-11H,12-13H2,1-2H3
InChIKeyYHERSVWMRBJLON-UHFFFAOYSA-N
MW411.93 g/mol
LogP6.18
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine (PubChem CID 20890946) has the molecular formula C22H19ClFN3S and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine
PubChem CID20890946
Molecular FormulaC22H19ClFN3S
Molecular Weight411.93 g/mol
Exact Mass411.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine
SMILESCc1ccc(C)c(Cn2c(SCc3c(F)cccc3Cl)nc3ccncc32)c1
InChIInChI=1S/C22H19ClFN3S/c1-14-6-7-15(2)16(10-14)12-27-21-11-25-9-8-20(21)26-22(27)28-13-17-18(23)4-3-5-19(17)24/h3-11H,12-13H2,1-2H3
InChIKeyYHERSVWMRBJLON-UHFFFAOYSA-N
XLogP6.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine (CID 20890946) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine is Cc1ccc(C)c(Cn2c(SCc3c(F)cccc3Cl)nc3ccncc32)c1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine?
The InChIKey is YHERSVWMRBJLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3S/c1-14-6-7-15(2)16(10-14)12-27-21-11-25-9-8-20(21)26-22(27)28-13-17-18(23)4-3-5-19(17)24/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine has a molecular weight of 411.93 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,5-dimethylphenyl)methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 20890946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).