5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline

C41H42BFN4O3 — CID 144697881

IUPAC5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
SMILES[H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33(38(44)29-20-21-45-37(26-29)47-22-24-48-25-23-47)36(28-35(34)43)46-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28,44,46H,22-25H2,1-4H3/b44-38+
InChIKeyGQBCJHQDCYTTLP-PDHICSTQSA-N
MW668.62 g/mol
LogP7.18
Rot. Bonds9

About 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline

5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline (PubChem CID 144697881) has the molecular formula C41H42BFN4O3 and a molecular weight of 668.62 g/mol. Its IUPAC name is 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline.

Molecular Properties

Compound Name5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
PubChem CID144697881
Molecular FormulaC41H42BFN4O3
Molecular Weight668.62 g/mol
Exact Mass668.33
IUPAC Name5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline
SMILES[H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33(38(44)29-20-21-45-37(26-29)47-22-24-48-25-23-47)36(28-35(34)43)46-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28,44,46H,22-25H2,1-4H3/b44-38+
InChIKeyGQBCJHQDCYTTLP-PDHICSTQSA-N
XLogP7.18
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The IUPAC name of 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline (CID 144697881) is 5-fluoro-2-(2-morpholin-4-ylpyridine-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-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The canonical SMILES for 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline is [H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
The InChIKey is GQBCJHQDCYTTLP-PDHICSTQSA-N. The full InChI is InChI=1S/C41H42BFN4O3/c1-39(2)40(3,4)50-42(49-39)34-27-33(38(44)29-20-21-45-37(26-29)47-22-24-48-25-23-47)36(28-35(34)43)46-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28,44,46H,22-25H2,1-4H3/b44-38+.
What are the key properties of 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline?
5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline has a molecular weight of 668.62 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylaniline is sourced from PubChem (CID 144697881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).