5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole

C34H26BrFN4 — CID 90400820

IUPAC5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
SMILESFC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1
InChIInChI=1S/C34H26BrFN4/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,29H,22-23H2
InChIKeySFWJPDWLLXSESA-UHFFFAOYSA-N
MW589.51 g/mol
LogP7.86
Rot. Bonds6

About 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole

5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole (PubChem CID 90400820) has the molecular formula C34H26BrFN4 and a molecular weight of 589.51 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole.

Molecular Properties

Compound Name5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
PubChem CID90400820
Molecular FormulaC34H26BrFN4
Molecular Weight589.51 g/mol
Exact Mass588.13
IUPAC Name5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
SMILESFC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1
InChIInChI=1S/C34H26BrFN4/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,29H,22-23H2
InChIKeySFWJPDWLLXSESA-UHFFFAOYSA-N
XLogP7.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The IUPAC name of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole (CID 90400820) is 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole.
What is the SMILES notation for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The canonical SMILES for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole is FC1CN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(Br)cc34)ccn2)C1.
What is the InChIKey of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
The InChIKey is SFWJPDWLLXSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrFN4/c35-28-16-17-31-30(21-28)33(24-18-19-37-32(20-24)39-22-29(36)23-39)38-40(31)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21,29H,22-23H2.
What are the key properties of 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole?
5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole has a molecular weight of 589.51 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole is sourced from PubChem (CID 90400820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).