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

C41H30FN5O2 — CID 68812184

IUPAC6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1
InChIInChI=1S/C41H30FN5O2/c42-34-20-16-28(17-21-34)39-35(29-18-22-36-37(24-29)46(27-44-36)38-23-19-30(25-43-38)40(48)49)26-47(45-39)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-14,16-27,33H,15H2,(H,48,49)
InChIKeyGWQZFHBWBURUBV-UHFFFAOYSA-N
MW643.72 g/mol
LogP8.71
Rot. Bonds8

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

6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 68812184) has the molecular formula C41H30FN5O2 and a molecular weight of 643.72 g/mol. Its IUPAC name is 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid
PubChem CID68812184
Molecular FormulaC41H30FN5O2
Molecular Weight643.72 g/mol
Exact Mass643.24
IUPAC Name6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1
InChIInChI=1S/C41H30FN5O2/c42-34-20-16-28(17-21-34)39-35(29-18-22-36-37(24-29)46(27-44-36)38-23-19-30(25-43-38)40(48)49)26-47(45-39)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-14,16-27,33H,15H2,(H,48,49)
InChIKeyGWQZFHBWBURUBV-UHFFFAOYSA-N
XLogP8.71
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid (CID 68812184) is 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4-c4ccc(F)cc4)cc32)nc1.
What is the InChIKey of 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GWQZFHBWBURUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30FN5O2/c42-34-20-16-28(17-21-34)39-35(29-18-22-36-37(24-29)46(27-44-36)38-23-19-30(25-43-38)40(48)49)26-47(45-39)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-14,16-27,33H,15H2,(H,48,49).
What are the key properties of 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 643.72 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]benzimidazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68812184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).