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

C40H40BFN4O2 — CID 144697830

IUPAC2-[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)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35(34(25-32)37(43)28-22-23-44-36(24-28)46-26-33(42)27-46)45-40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33,43,45H,26-27H2,1-4H3/b43-37+
InChIKeyKUHVPRVYOSYHFX-PWKUNIBPSA-N
MW638.60 g/mol
LogP7.36
Rot. Bonds9

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

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 144697830) has the molecular formula C40H40BFN4O2 and a molecular weight of 638.60 g/mol. Its IUPAC name is 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 Name2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
PubChem CID144697830
Molecular FormulaC40H40BFN4O2
Molecular Weight638.60 g/mol
Exact Mass638.32
IUPAC Name2-[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)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35(34(25-32)37(43)28-22-23-44-36(24-28)46-26-33(42)27-46)45-40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33,43,45H,26-27H2,1-4H3/b43-37+
InChIKeyKUHVPRVYOSYHFX-PWKUNIBPSA-N
XLogP7.36
TPSA70.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 57.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 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 2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline (CID 144697830) is 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 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 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)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 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 KUHVPRVYOSYHFX-PWKUNIBPSA-N. The full InChI is InChI=1S/C40H40BFN4O2/c1-38(2)39(3,4)48-41(47-38)32-20-21-35(34(25-32)37(43)28-22-23-44-36(24-28)46-26-33(42)27-46)45-40(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25,33,43,45H,26-27H2,1-4H3/b43-37+.
What are the key properties of 2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
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 638.60 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 144697830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).