ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate

C43H34FN5O2 — CID 68812228

IUPACethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1
InChIInChI=1S/C43H34FN5O2/c1-2-51-42(50)32-21-25-40(45-27-32)48-29-46-38-24-20-31(26-39(38)48)37-28-49(47-41(37)30-18-22-36(44)23-19-30)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-16,18-29,35H,2,17H2,1H3
InChIKeyPBSULBYBOTXWKJ-UHFFFAOYSA-N
MW671.78 g/mol
LogP9.19
Rot. Bonds9

About ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate

ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate (PubChem CID 68812228) has the molecular formula C43H34FN5O2 and a molecular weight of 671.78 g/mol. Its IUPAC name is ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate
PubChem CID68812228
Molecular FormulaC43H34FN5O2
Molecular Weight671.78 g/mol
Exact Mass671.27
IUPAC Nameethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1
InChIInChI=1S/C43H34FN5O2/c1-2-51-42(50)32-21-25-40(45-27-32)48-29-46-38-24-20-31(26-39(38)48)37-28-49(47-41(37)30-18-22-36(44)23-19-30)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-16,18-29,35H,2,17H2,1H3
InChIKeyPBSULBYBOTXWKJ-UHFFFAOYSA-N
XLogP9.19
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.78
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate (CID 68812228) is ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1.
What is the InChIKey of ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate?
The InChIKey is PBSULBYBOTXWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34FN5O2/c1-2-51-42(50)32-21-25-40(45-27-32)48-29-46-38-24-20-31(26-39(38)48)37-28-49(47-41(37)30-18-22-36(44)23-19-30)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-16,18-29,35H,2,17H2,1H3.
What are the key properties of ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate?
ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate has a molecular weight of 671.78 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68812228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).