4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid

C36H27FN4O2 — CID 68812506

IUPAC4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1F
InChIInChI=1S/C36H27FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-14,16-24,29H,15H2,(H,42,43)
InChIKeyWRKLOBONZLVLLN-UHFFFAOYSA-N
MW566.64 g/mol
LogP7.65
Rot. Bonds7

About 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid

4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid (PubChem CID 68812506) has the molecular formula C36H27FN4O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid
PubChem CID68812506
Molecular FormulaC36H27FN4O2
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1F
InChIInChI=1S/C36H27FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-14,16-24,29H,15H2,(H,42,43)
InChIKeyWRKLOBONZLVLLN-UHFFFAOYSA-N
XLogP7.65
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid (CID 68812506) is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1F.
What is the InChIKey of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid?
The InChIKey is WRKLOBONZLVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-14,16-24,29H,15H2,(H,42,43).
What are the key properties of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid?
4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid has a molecular weight of 566.64 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 68812506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).