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

C25H23ClFN5O2 — CID 72703135

IUPAC3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(-n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCCF)c3cnccc32)cc1
InChIInChI=1S/C25H23ClFN5O2/c1-34-19-7-5-18(6-8-19)32-22-10-12-28-15-23(22)31(25(32)33)16-24-29-20-14-17(26)4-9-21(20)30(24)13-3-2-11-27/h4-10,12,14-15H,2-3,11,13,16H2,1H3
InChIKeyFRNINPRSMNOPQV-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.00
Rot. Bonds8

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

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 72703135) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
PubChem CID72703135
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(-n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCCF)c3cnccc32)cc1
InChIInChI=1S/C25H23ClFN5O2/c1-34-19-7-5-18(6-8-19)32-22-10-12-28-15-23(22)31(25(32)33)16-24-29-20-14-17(26)4-9-21(20)30(24)13-3-2-11-27/h4-10,12,14-15H,2-3,11,13,16H2,1H3
InChIKeyFRNINPRSMNOPQV-UHFFFAOYSA-N
XLogP5.00
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one (CID 72703135) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one is COc1ccc(-n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCCF)c3cnccc32)cc1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is FRNINPRSMNOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-34-19-7-5-18(6-8-19)32-22-10-12-28-15-23(22)31(25(32)33)16-24-29-20-14-17(26)4-9-21(20)30(24)13-3-2-11-27/h4-10,12,14-15H,2-3,11,13,16H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 479.94 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72703135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).