2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid

C37H25FN4O2 — CID 22031457

IUPAC2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F
InChIInChI=1S/C37H25FN4O2/c38-33-21-26(16-18-31(33)36(43)44)35-32-20-25(17-19-34(32)39-24-40-35)27-22-41-42(23-27)37(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H,(H,43,44)
InChIKeyYFYSNFRIQFZMRJ-UHFFFAOYSA-N
MW576.63 g/mol
LogP7.84
Rot. Bonds7

About 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid

2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid (PubChem CID 22031457) has the molecular formula C37H25FN4O2 and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid
PubChem CID22031457
Molecular FormulaC37H25FN4O2
Molecular Weight576.63 g/mol
Exact Mass576.20
IUPAC Name2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F
InChIInChI=1S/C37H25FN4O2/c38-33-21-26(16-18-31(33)36(43)44)35-32-20-25(17-19-34(32)39-24-40-35)27-22-41-42(23-27)37(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H,(H,43,44)
InChIKeyYFYSNFRIQFZMRJ-UHFFFAOYSA-N
XLogP7.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid (CID 22031457) is 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F.
What is the InChIKey of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid?
The InChIKey is YFYSNFRIQFZMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FN4O2/c38-33-21-26(16-18-31(33)36(43)44)35-32-20-25(17-19-34(32)39-24-40-35)27-22-41-42(23-27)37(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H,(H,43,44).
What are the key properties of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid?
2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid has a molecular weight of 576.63 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoic acid is sourced from PubChem (CID 22031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).