3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one

C51H47Cl2F2N11O2 — CID 123876305

IUPAC3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCC(F)C2CCC(n3c(=O)n(Cc4nc5cc(Cl)ccc5n4CCCCF)c4cnccc43)CC2)c2cnccc2n1-c1ccc2ncccc2c1
InChIInChI=1S/C51H47Cl2F2N11O2/c52-34-9-15-42-40(26-34)59-48(61(42)23-2-1-19-54)30-63-46-28-56-21-17-44(46)65(50(63)67)36-11-7-32(8-12-36)38(55)6-4-24-62-43-16-10-35(53)27-41(43)60-49(62)31-64-47-29-57-22-18-45(47)66(51(64)68)37-13-14-39-33(25-37)5-3-20-58-39/h3,5,9-10,13-18,20-22,25-29,32,36,38H,1-2,4,6-8,11-12,19,23-24,30-31H2
InChIKeyMBSYMGMSIALZMC-UHFFFAOYSA-N
MW954.91 g/mol
LogP10.65
Rot. Bonds15

About 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 123876305) has the molecular formula C51H47Cl2F2N11O2 and a molecular weight of 954.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one
PubChem CID123876305
Molecular FormulaC51H47Cl2F2N11O2
Molecular Weight954.91 g/mol
Exact Mass953.33
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCC(F)C2CCC(n3c(=O)n(Cc4nc5cc(Cl)ccc5n4CCCCF)c4cnccc43)CC2)c2cnccc2n1-c1ccc2ncccc2c1
InChIInChI=1S/C51H47Cl2F2N11O2/c52-34-9-15-42-40(26-34)59-48(61(42)23-2-1-19-54)30-63-46-28-56-21-17-44(46)65(50(63)67)36-11-7-32(8-12-36)38(55)6-4-24-62-43-16-10-35(53)27-41(43)60-49(62)31-64-47-29-57-22-18-45(47)66(51(64)68)37-13-14-39-33(25-37)5-3-20-58-39/h3,5,9-10,13-18,20-22,25-29,32,36,38H,1-2,4,6-8,11-12,19,23-24,30-31H2
InChIKeyMBSYMGMSIALZMC-UHFFFAOYSA-N
XLogP10.65
TPSA128.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.91
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

3-[[5-Chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
CID 72703345
1-[3-Chloro-5-(7-chloro-1-propylbenzimidazol-2-yl)-2-pyridinyl]-2-[3-chloro-5-(6-fluoro-1-propylbenzimidazol-2-yl)-2-pyridinyl]-2-(4-methylphenyl)-1-quinolin-6-ylhydrazine
CID 91247036
1-[[5-Chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
CID 123373315
3-[[5-Chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[4-[5-chloro-2-[[2-oxo-1-(1,3-thiazol-2-yl)imidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]-1-fluorobutyl]quinolin-6-yl]imidazo[4,5-c]pyridin-2-one
CID 123933919
1-[4,6-Bis(5-chloro-2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-5-chloro-2-methylbenzimidazole;1-[4,6-bis(2,5-dimethylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2,5-dimethylbenzimidazole;9-[4,6-bis(1-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-methylcarbazole;bis(3-[4,6-bis(2-methylimidazo[4,5-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-2-methylimidazo[4,5-b]pyridine);1-[4,6-bis[2-(trifluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)benzimidazole;9-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]carbazole;2-methyl-1-[2-[2-(2-methylbenzimidazol-1-yl)phenyl]phenyl]benzimidazole
CID 157458102
2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-1-[2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-3H-benzimidazol-5-yl]-5-(trifluoromethyl)benzimidazole
CID 157627890
4-Chloro-1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
CID 159182949
Oxidanium;ZINC;bis(2-(2-chloro-6-fluorophenyl)imidazo[4,5-f][1,10]phenanthrolin-1-ide);hydrate
CID 168344206
6-(6-Cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-ylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 89094759
3-[[5-Chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
CID 118023698
7-[8-Chloro-2-[2-(8-chloroimidazo[1,2-a]pyridin-2-yl)cyclobutyl]imidazo[1,2-a]pyridin-7-yl]-3-methyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)cyclobutyl]imidazo[4,5-f]quinoline
CID 123474278
2-(benzimidazol-1-yl)-7-[(5S)-5-[2-(benzimidazol-1-yl)-7-[6-[[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]-2-pyridinyl]-8-oxopurin-9-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-9-[(6-chloro-3-pyridinyl)methyl]purin-8-one
CID 143306741

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one (CID 123876305) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]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-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)ccc3n2CCCC(F)C2CCC(n3c(=O)n(Cc4nc5cc(Cl)ccc5n4CCCCF)c4cnccc43)CC2)c2cnccc2n1-c1ccc2ncccc2c1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is MBSYMGMSIALZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47Cl2F2N11O2/c52-34-9-15-42-40(26-34)59-48(61(42)23-2-1-19-54)30-63-46-28-56-21-17-44(46)65(50(63)67)36-11-7-32(8-12-36)38(55)6-4-24-62-43-16-10-35(53)27-41(43)60-49(62)31-64-47-29-57-22-18-45(47)66(51(64)68)37-13-14-39-33(25-37)5-3-20-58-39/h3,5,9-10,13-18,20-22,25-29,32,36,38H,1-2,4,6-8,11-12,19,23-24,30-31H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 954.91 g/mol, XLogP of 10.65, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 123876305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).