6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid

C28H26ClF2N3O3 — CID 91602575

IUPAC6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid
SMILESCCOC(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C28H26ClF2N3O3/c1-2-37-25(22-11-8-18(16-32-22)27(35)36)28(12-4-3-5-13-28)34-24-15-21(31)20(30)14-23(24)33-26(34)17-6-9-19(29)10-7-17/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,35,36)
InChIKeyFXTHFYCEFSUFDE-UHFFFAOYSA-N
MW525.98 g/mol
LogP7.17
Rot. Bonds7

About 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid

6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid (PubChem CID 91602575) has the molecular formula C28H26ClF2N3O3 and a molecular weight of 525.98 g/mol. Its IUPAC name is 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid
PubChem CID91602575
Molecular FormulaC28H26ClF2N3O3
Molecular Weight525.98 g/mol
Exact Mass525.16
IUPAC Name6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid
SMILESCCOC(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C28H26ClF2N3O3/c1-2-37-25(22-11-8-18(16-32-22)27(35)36)28(12-4-3-5-13-28)34-24-15-21(31)20(30)14-23(24)33-26(34)17-6-9-19(29)10-7-17/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,35,36)
InChIKeyFXTHFYCEFSUFDE-UHFFFAOYSA-N
XLogP7.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.98
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
2-[(2-chlorophenyl)-[2-(1-methylimidazol-2-yl)ethoxy]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 133053810
US10273222, Example 37
CID 90407610
US10273222, Example 36
CID 90407795
rac-5-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)picolinic acid
CID 53322282
2-[(2S)-6-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 172446753
2-[(2S)-6-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172451187
2-[(2S)-6-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 172456529
Ethyl 2-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 121309718
US20250099431, Example 78
CID 156813693
2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 132472262

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid (CID 91602575) is 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid is CCOC(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1.
What is the InChIKey of 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is FXTHFYCEFSUFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O3/c1-2-37-25(22-11-8-18(16-32-22)27(35)36)28(12-4-3-5-13-28)34-24-15-21(31)20(30)14-23(24)33-26(34)17-6-9-19(29)10-7-17/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,35,36).
What are the key properties of 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid?
6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid has a molecular weight of 525.98 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91602575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).