3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid

C41H28F3N3O3 — CID 68672018

IUPAC3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1
InChIInChI=1S/C41H28F3N3O3/c42-32-21-27(22-33(43)25-32)20-26-16-19-37-35(23-26)38(45-39(48)34-24-28(40(49)50)17-18-36(34)44)46-47(37)41(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,21-25H,20H2,(H,49,50)(H,45,46,48)
InChIKeyVUJIQKUDDFBRDC-UHFFFAOYSA-N
MW667.69 g/mol
LogP8.84
Rot. Bonds9

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

3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid (PubChem CID 68672018) has the molecular formula C41H28F3N3O3 and a molecular weight of 667.69 g/mol. Its IUPAC name is 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid
PubChem CID68672018
Molecular FormulaC41H28F3N3O3
Molecular Weight667.69 g/mol
Exact Mass667.21
IUPAC Name3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1
InChIInChI=1S/C41H28F3N3O3/c42-32-21-27(22-33(43)25-32)20-26-16-19-37-35(23-26)38(45-39(48)34-24-28(40(49)50)17-18-36(34)44)46-47(37)41(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,21-25H,20H2,(H,49,50)(H,45,46,48)
InChIKeyVUJIQKUDDFBRDC-UHFFFAOYSA-N
XLogP8.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid (CID 68672018) is 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Cc4cc(F)cc(F)c4)cc23)c1.
What is the InChIKey of 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid?
The InChIKey is VUJIQKUDDFBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F3N3O3/c42-32-21-27(22-33(43)25-32)20-26-16-19-37-35(23-26)38(45-39(48)34-24-28(40(49)50)17-18-36(34)44)46-47(37)41(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,21-25H,20H2,(H,49,50)(H,45,46,48).
What are the key properties of 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid?
3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid has a molecular weight of 667.69 g/mol, XLogP of 8.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3,5-difluorophenyl)methyl]-1-tritylindazol-3-yl]carbamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 68672018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).