3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole

C40H38BFN4O2 — CID 90400935

IUPAC3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H38BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33H,26-27H2,1-4H3
InChIKeyDTXWQQRUNLIAMA-UHFFFAOYSA-N
MW636.58 g/mol
LogP7.40
Rot. Bonds7

About 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole

3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole (PubChem CID 90400935) has the molecular formula C40H38BFN4O2 and a molecular weight of 636.58 g/mol. Its IUPAC name is 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole.

Molecular Properties

Compound Name3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
PubChem CID90400935
Molecular FormulaC40H38BFN4O2
Molecular Weight636.58 g/mol
Exact Mass636.31
IUPAC Name3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
SMILESCC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H38BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33H,26-27H2,1-4H3
InChIKeyDTXWQQRUNLIAMA-UHFFFAOYSA-N
XLogP7.40
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-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 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The IUPAC name of 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole (CID 90400935) is 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole.
What is the SMILES notation for 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The canonical SMILES for 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole is CC1(C)OB(c2ccc3c(c2)c(-c2ccnc(N4CC(F)C4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
The InChIKey is DTXWQQRUNLIAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35-34(25-32)37(28-22-23-43-36(24-28)45-26-33(42)27-45)44-46(35)40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33H,26-27H2,1-4H3.
What are the key properties of 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole?
3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole has a molecular weight of 636.58 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole is sourced from PubChem (CID 90400935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).