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

C27H27FN4OS — CID 20891272

IUPACazepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1)N1CCCCCC1
InChIInChI=1S/C27H27FN4OS/c28-23-11-7-21(8-12-23)19-34-27-30-24-13-14-29-17-25(24)32(27)18-20-5-9-22(10-6-20)26(33)31-15-3-1-2-4-16-31/h5-14,17H,1-4,15-16,18-19H2
InChIKeyXCYSUZVXEWIHOM-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.93
Rot. Bonds6

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

azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone (PubChem CID 20891272) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
PubChem CID20891272
Molecular FormulaC27H27FN4OS
Molecular Weight474.61 g/mol
Exact Mass474.19
IUPAC Nameazepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1)N1CCCCCC1
InChIInChI=1S/C27H27FN4OS/c28-23-11-7-21(8-12-23)19-34-27-30-24-13-14-29-17-25(24)32(27)18-20-5-9-22(10-6-20)26(33)31-15-3-1-2-4-16-31/h5-14,17H,1-4,15-16,18-19H2
InChIKeyXCYSUZVXEWIHOM-UHFFFAOYSA-N
XLogP5.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
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
N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887231
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
3-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20890667
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
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
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
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-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone (CID 20891272) is azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone is O=C(c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
The InChIKey is XCYSUZVXEWIHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c28-23-11-7-21(8-12-23)19-34-27-30-24-13-14-29-17-25(24)32(27)18-20-5-9-22(10-6-20)26(33)31-15-3-1-2-4-16-31/h5-14,17H,1-4,15-16,18-19H2.
What are the key properties of azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone?
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone has a molecular weight of 474.61 g/mol, XLogP of 5.93, 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-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone is sourced from PubChem (CID 20891272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).