4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid

C40H27F2N3O5S — CID 66736201

IUPAC4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C40H27F2N3O5S/c41-31-22-32(42)24-34(23-31)51(49,50)33-20-21-36-35(25-33)37(43-38(46)26-16-18-27(19-17-26)39(47)48)44-45(36)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-25H,(H,47,48)(H,43,44,46)
InChIKeyRUTIJBDJVUQEPA-UHFFFAOYSA-N
MW699.74 g/mol
LogP7.94
Rot. Bonds9

About 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid

4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid (PubChem CID 66736201) has the molecular formula C40H27F2N3O5S and a molecular weight of 699.74 g/mol. Its IUPAC name is 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid
PubChem CID66736201
Molecular FormulaC40H27F2N3O5S
Molecular Weight699.74 g/mol
Exact Mass699.16
IUPAC Name4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)cc1
InChIInChI=1S/C40H27F2N3O5S/c41-31-22-32(42)24-34(23-31)51(49,50)33-20-21-36-35(25-33)37(43-38(46)26-16-18-27(19-17-26)39(47)48)44-45(36)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-25H,(H,47,48)(H,43,44,46)
InChIKeyRUTIJBDJVUQEPA-UHFFFAOYSA-N
XLogP7.94
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid (CID 66736201) is 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)cc1.
What is the InChIKey of 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is RUTIJBDJVUQEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F2N3O5S/c41-31-22-32(42)24-34(23-31)51(49,50)33-20-21-36-35(25-33)37(43-38(46)26-16-18-27(19-17-26)39(47)48)44-45(36)40(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-25H,(H,47,48)(H,43,44,46).
What are the key properties of 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid?
4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 699.74 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 66736201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).