methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate

C28H33ClFN7O2 — CID 151648151

IUPACmethyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCN(C)C)c1-c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H33ClFN7O2/c1-18-13-20(26-21(27(38)39-4)16-32-37(26)12-11-34(2)3)25-24(14-18)36(17-19-5-6-23(30)22(29)15-19)28(33-25)35-9-7-31-8-10-35/h5-6,13-16,31H,7-12,17H2,1-4H3
InChIKeyQTYFUIIJIGGLIV-UHFFFAOYSA-N
MW554.07 g/mol
LogP3.81
Rot. Bonds8

About methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate

methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate (PubChem CID 151648151) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
PubChem CID151648151
Molecular FormulaC28H33ClFN7O2
Molecular Weight554.07 g/mol
Exact Mass553.24
IUPAC Namemethyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCN(C)C)c1-c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H33ClFN7O2/c1-18-13-20(26-21(27(38)39-4)16-32-37(26)12-11-34(2)3)25-24(14-18)36(17-19-5-6-23(30)22(29)15-19)28(33-25)35-9-7-31-8-10-35/h5-6,13-16,31H,7-12,17H2,1-4H3
InChIKeyQTYFUIIJIGGLIV-UHFFFAOYSA-N
XLogP3.81
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1-methylbenzimidazole-5-carboxylate
CID 136180765
Methyl 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoate
CID 139487835
3-Ethoxycarbonyl-5,7-difluoro-6-(pyrrolidin-1-yl)ben zimidazo[1,2-a]pyrazolo[1,5-c]quinazoline
CID 1208011
4,5,6,7-Tetrafluorobenzimidazolo[1,2-a]pyrazolo[3,2-c]quinazoline-3-carboxylic acid, ethyl ester
CID 634105
Ethyl 7-chloro-3-[2-(cyclopentylamino)-4-pyrimidinyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carboxylate
CID 21948669
Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate
CID 68386769
Methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate
CID 118251603
Methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
CID 137458601
Tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[4-methoxycarbonyl-1-(2-methylpropyl)pyrazol-5-yl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 149697110
Methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 152427569
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-chloro-5-fluorophenyl)methyl]amino]-5-(1H-imidazol-5-yl)benzoic acid
CID 171770295
methyl 3-[5-(4-chloro-3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carboxylate
CID 172355379

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate (CID 151648151) is methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate is COC(=O)c1cnn(CCN(C)C)c1-c1cc(C)cc2c1nc(N1CCNCC1)n2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
The InChIKey is QTYFUIIJIGGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-18-13-20(26-21(27(38)39-4)16-32-37(26)12-11-34(2)3)25-24(14-18)36(17-19-5-6-23(30)22(29)15-19)28(33-25)35-9-7-31-8-10-35/h5-6,13-16,31H,7-12,17H2,1-4H3.
What are the key properties of methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate?
methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate has a molecular weight of 554.07 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 151648151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).