3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one

C19H19ClFN5O3S — CID 57379346

IUPAC3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21
InChIInChI=1S/C19H19ClFN5O3S/c1-30(28,29)26-16-6-8-22-11-17(16)25(19(26)27)12-18-23-14-10-13(20)4-5-15(14)24(18)9-3-2-7-21/h4-6,8,10-11H,2-3,7,9,12H2,1H3
InChIKeyHVNIYUKEOWLZMF-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.81
Rot. Bonds7

About 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one (PubChem CID 57379346) has the molecular formula C19H19ClFN5O3S and a molecular weight of 451.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one
PubChem CID57379346
Molecular FormulaC19H19ClFN5O3S
Molecular Weight451.91 g/mol
Exact Mass451.09
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21
InChIInChI=1S/C19H19ClFN5O3S/c1-30(28,29)26-16-6-8-22-11-17(16)25(19(26)27)12-18-23-14-10-13(20)4-5-15(14)24(18)9-3-2-7-21/h4-6,8,10-11H,2-3,7,9,12H2,1H3
InChIKeyHVNIYUKEOWLZMF-UHFFFAOYSA-N
XLogP2.81
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one (CID 57379346) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one is CS(=O)(=O)n1c(=O)n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one?
The InChIKey is HVNIYUKEOWLZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S/c1-30(28,29)26-16-6-8-22-11-17(16)25(19(26)27)12-18-23-14-10-13(20)4-5-15(14)24(18)9-3-2-7-21/h4-6,8,10-11H,2-3,7,9,12H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one has a molecular weight of 451.91 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylsulfonylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 57379346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).