methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate

C29H30ClF2N3O3 — CID 67181970

IUPACmethyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3C)Nc3cc(F)c(F)cc3N2)nc1
InChIInChI=1S/C29H30ClF2N3O3/c1-17-12-20(30)9-10-21(17)29(34-25-13-23(31)24(32)14-26(25)35-29)22(18-6-4-3-5-7-18)16-38-27-11-8-19(15-33-27)28(36)37-2/h8-15,18,22,34-35H,3-7,16H2,1-2H3
InChIKeyHQBZGNDXOIVCTD-UHFFFAOYSA-N
MW542.03 g/mol
LogP7.07
Rot. Bonds7

About methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate

methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate (PubChem CID 67181970) has the molecular formula C29H30ClF2N3O3 and a molecular weight of 542.03 g/mol. Its IUPAC name is methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate
PubChem CID67181970
Molecular FormulaC29H30ClF2N3O3
Molecular Weight542.03 g/mol
Exact Mass541.19
IUPAC Namemethyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3C)Nc3cc(F)c(F)cc3N2)nc1
InChIInChI=1S/C29H30ClF2N3O3/c1-17-12-20(30)9-10-21(17)29(34-25-13-23(31)24(32)14-26(25)35-29)22(18-6-4-3-5-7-18)16-38-27-11-8-19(15-33-27)28(36)37-2/h8-15,18,22,34-35H,3-7,16H2,1-2H3
InChIKeyHQBZGNDXOIVCTD-UHFFFAOYSA-N
XLogP7.07
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate
CID 67181850
4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
CID 67182285
4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid
CID 66619466
5-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-2-carboxylic acid
CID 67180018
4-[3-cyclohexyl-3-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]propyl]benzoic acid
CID 67181290
methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate
CID 68732838
2-[[6-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-2-yl]-2-cyclohexylethoxy]-3-pyridinyl]oxy]-2-methylpropanoic acid
CID 66619442
methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
CID 66619220
2-[2-(2-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68887472
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate (CID 67181970) is methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate is COC(=O)c1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3C)Nc3cc(F)c(F)cc3N2)nc1.
What is the InChIKey of methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate?
The InChIKey is HQBZGNDXOIVCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3O3/c1-17-12-20(30)9-10-21(17)29(34-25-13-23(31)24(32)14-26(25)35-29)22(18-6-4-3-5-7-18)16-38-27-11-8-19(15-33-27)28(36)37-2/h8-15,18,22,34-35H,3-7,16H2,1-2H3.
What are the key properties of methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate?
methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]pyridine-3-carboxylate is sourced from PubChem (CID 67181970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).