5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline

C40H39BF2N4O2 — CID 144697635

IUPAC5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
SMILES[H]/N=C(\c1ccnc(N2CC(F)C2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H39BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32(37(44)27-20-21-45-36(22-27)47-25-31(42)26-47)35(24-34(33)43)46-40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31,44,46H,25-26H2,1-4H3/b44-37+
InChIKeyWNPBSDITXSLDOB-QDIWCCNHSA-N
MW656.59 g/mol
LogP7.50
Rot. Bonds9

About 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline

5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline (PubChem CID 144697635) has the molecular formula C40H39BF2N4O2 and a molecular weight of 656.59 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
PubChem CID144697635
Molecular FormulaC40H39BF2N4O2
Molecular Weight656.59 g/mol
Exact Mass656.31
IUPAC Name5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
SMILES[H]/N=C(\c1ccnc(N2CC(F)C2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H39BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32(37(44)27-20-21-45-36(22-27)47-25-31(42)26-47)35(24-34(33)43)46-40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31,44,46H,25-26H2,1-4H3/b44-37+
InChIKeyWNPBSDITXSLDOB-QDIWCCNHSA-N
XLogP7.50
TPSA70.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline 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-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The IUPAC name of 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline (CID 144697635) is 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline.
What is the SMILES notation for 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The canonical SMILES for 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline is [H]/N=C(\c1ccnc(N2CC(F)C2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The InChIKey is WNPBSDITXSLDOB-QDIWCCNHSA-N. The full InChI is InChI=1S/C40H39BF2N4O2/c1-38(2)39(3,4)49-41(48-38)33-23-32(37(44)27-20-21-45-36(22-27)47-25-31(42)26-47)35(24-34(33)43)46-40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-24,31,44,46H,25-26H2,1-4H3/b44-37+.
What are the key properties of 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline has a molecular weight of 656.59 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline is sourced from PubChem (CID 144697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).