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

C22H23ClFN5O2 — CID 118131016

IUPAC3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CCOC1
InChIInChI=1S/C22H23ClFN5O2/c23-15-3-4-18-17(11-15)26-21(27(18)9-2-1-7-24)13-28-20-12-25-8-5-19(20)29(22(28)30)16-6-10-31-14-16/h3-5,8,11-12,16H,1-2,6-7,9-10,13-14H2
InChIKeyKINMCHOTSORNOW-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.96
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 118131016) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID118131016
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CCOC1
InChIInChI=1S/C22H23ClFN5O2/c23-15-3-4-18-17(11-15)26-21(27(18)9-2-1-7-24)13-28-20-12-25-8-5-19(20)29(22(28)30)16-6-10-31-14-16/h3-5,8,11-12,16H,1-2,6-7,9-10,13-14H2
InChIKeyKINMCHOTSORNOW-UHFFFAOYSA-N
XLogP3.96
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.96
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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Related Compounds

2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylacetamide
CID 67975549
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(6-fluoro-3-pyridinyl)imidazo[4,5-c]pyridin-2-one
CID 72703343
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1H-imidazo[4,5-c]pyridin-2-one
CID 118152466
2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-1-(6-hydroxyhexyl)benzimidazole-5-carbonitrile
CID 22349293
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid;3-[[5-chloro-1-(5-cyclopropylsulfonyl-4-oxopentyl)benzimidazol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 161073995
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(6-fluoro-3-pyridinyl)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
CID 161496585
1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 122520262
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653
2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid
CID 67975896
5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one
CID 118058936
1-cyclopropyl-3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334819

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one (CID 118131016) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CCOC1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is KINMCHOTSORNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c23-15-3-4-18-17(11-15)26-21(27(18)9-2-1-7-24)13-28-20-12-25-8-5-19(20)29(22(28)30)16-6-10-31-14-16/h3-5,8,11-12,16H,1-2,6-7,9-10,13-14H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 443.91 g/mol, XLogP of 3.96, 7 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-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118131016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).