methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate

C35H37FN6O3 — CID 143452040

IUPACmethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCn3cnc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C35H37FN6O3/c1-35(2,3)42-32(24-5-9-26(36)10-6-24)29(20-38-42)33(43)39-27-11-14-30-31(19-27)41(22-37-30)18-16-23-15-17-40(21-23)28-12-7-25(8-13-28)34(44)45-4/h5-14,19-20,22-23H,15-18,21H2,1-4H3,(H,39,43)
InChIKeyUTEAHVOHDBYKQA-UHFFFAOYSA-N
MW608.72 g/mol
LogP6.75
Rot. Bonds8

About methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate

methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (PubChem CID 143452040) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
PubChem CID143452040
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Namemethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCn3cnc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1
InChIInChI=1S/C35H37FN6O3/c1-35(2,3)42-32(24-5-9-26(36)10-6-24)29(20-38-42)33(43)39-27-11-14-30-31(19-27)41(22-37-30)18-16-23-15-17-40(21-23)28-12-7-25(8-13-28)34(44)45-4/h5-14,19-20,22-23H,15-18,21H2,1-4H3,(H,39,43)
InChIKeyUTEAHVOHDBYKQA-UHFFFAOYSA-N
XLogP6.75
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate 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

ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
benzyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189087
3-Ethoxycarbonyl-5,7-difluoro-6-(pyrrolidin-1-yl)ben zimidazo[1,2-a]pyrazolo[1,5-c]quinazoline
CID 1208011
2-[1-Ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 20811922
Ethyl 6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate
CID 22032191
Ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate
CID 22379924
Ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
CID 23537681
Ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 25099959
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25099962
Methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 25100117
Methyl 4-amino-5-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57757994

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate (CID 143452040) is methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CCn3cnc4ccc(NC(=O)c5cnn(C(C)(C)C)c5-c5ccc(F)cc5)cc43)C2)cc1.
What is the InChIKey of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
The InChIKey is UTEAHVOHDBYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-35(2,3)42-32(24-5-9-26(36)10-6-24)29(20-38-42)33(43)39-27-11-14-30-31(19-27)41(22-37-30)18-16-23-15-17-40(21-23)28-12-7-25(8-13-28)34(44)45-4/h5-14,19-20,22-23H,15-18,21H2,1-4H3,(H,39,43).
What are the key properties of methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate?
methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate has a molecular weight of 608.72 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]ethyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 143452040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).