azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone

C27H26ClFN4OS — CID 46288212

IUPACazepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1)N1CCCCCC1
InChIInChI=1S/C27H26ClFN4OS/c28-23-15-22(29)10-9-21(23)18-35-27-31-24-11-12-30-16-25(24)33(27)17-19-5-7-20(8-6-19)26(34)32-13-3-1-2-4-14-32/h5-12,15-16H,1-4,13-14,17-18H2
InChIKeyDSZOPNXQROQNTI-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.58
Rot. Bonds6

About azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone

azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone (PubChem CID 46288212) has the molecular formula C27H26ClFN4OS and a molecular weight of 509.05 g/mol. Its IUPAC name is azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
PubChem CID46288212
Molecular FormulaC27H26ClFN4OS
Molecular Weight509.05 g/mol
Exact Mass508.15
IUPAC Nameazepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1)N1CCCCCC1
InChIInChI=1S/C27H26ClFN4OS/c28-23-15-22(29)10-9-21(23)18-35-27-31-24-11-12-30-16-25(24)33(27)17-19-5-7-20(8-6-19)26(34)32-13-3-1-2-4-14-32/h5-12,15-16H,1-4,13-14,17-18H2
InChIKeyDSZOPNXQROQNTI-UHFFFAOYSA-N
XLogP6.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
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-(2-methoxyethyl)benzamide
CID 50764056
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-[(2,5-dimethylphenyl)methyl]benzamide
CID 46288321
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 46288198
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
CID 20890635
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
3-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20890667
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone (CID 46288212) is azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone is O=C(c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccncc32)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The InChIKey is DSZOPNXQROQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4OS/c28-23-15-22(29)10-9-21(23)18-35-27-31-24-11-12-30-16-25(24)33(27)17-19-5-7-20(8-6-19)26(34)32-13-3-1-2-4-14-32/h5-12,15-16H,1-4,13-14,17-18H2.
What are the key properties of azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone has a molecular weight of 509.05 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone is sourced from PubChem (CID 46288212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).