5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine

C31H31BFN3O2 — CID 123834867

IUPAC5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/b34-27-
InChIKeyUGXQCFKTMAMWSG-YLHCSOALSA-N
MW507.42 g/mol
LogP6.62
Rot. Bonds7

About 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine

5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine (PubChem CID 123834867) has the molecular formula C31H31BFN3O2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine
PubChem CID123834867
Molecular FormulaC31H31BFN3O2
Molecular Weight507.42 g/mol
Exact Mass507.25
IUPAC Name5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/b34-27-
InChIKeyUGXQCFKTMAMWSG-YLHCSOALSA-N
XLogP6.62
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine?
The IUPAC name of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine (CID 123834867) is 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine.
What is the SMILES notation for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine?
The canonical SMILES for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine is [H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine?
The InChIKey is UGXQCFKTMAMWSG-YLHCSOALSA-N. The full InChI is InChI=1S/C31H31BFN3O2/c1-29(2)30(3,4)38-32(37-29)27(34)26-20-25(33)21-35-28(26)36-31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21,34H,1-4H3,(H,35,36)/b34-27-.
What are the key properties of 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine?
5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine has a molecular weight of 507.42 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)-N-tritylpyridin-2-amine is sourced from PubChem (CID 123834867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).