1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide

C26H28BFN2O4 — CID 167473633

IUPAC1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H28BFN2O4/c1-17(18-9-8-10-20(15-18)27-33-25(2,3)26(4,5)34-27)29-24(32)19-13-14-23(31)30(16-19)22-12-7-6-11-21(22)28/h6-17H,1-5H3,(H,29,32)/t17-/m1/s1
InChIKeyJMZYDHJFVPCYCV-QGZVFWFLSA-N
MW462.33 g/mol
LogP3.77
Rot. Bonds5

About 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide

1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 167473633) has the molecular formula C26H28BFN2O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID167473633
Molecular FormulaC26H28BFN2O4
Molecular Weight462.33 g/mol
Exact Mass462.21
IUPAC Name1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H28BFN2O4/c1-17(18-9-8-10-20(15-18)27-33-25(2,3)26(4,5)34-27)29-24(32)19-13-14-23(31)30(16-19)22-12-7-6-11-21(22)28/h6-17H,1-5H3,(H,29,32)/t17-/m1/s1
InChIKeyJMZYDHJFVPCYCV-QGZVFWFLSA-N
XLogP3.77
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide (CID 167473633) is 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is JMZYDHJFVPCYCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28BFN2O4/c1-17(18-9-8-10-20(15-18)27-33-25(2,3)26(4,5)34-27)29-24(32)19-13-14-23(31)30(16-19)22-12-7-6-11-21(22)28/h6-17H,1-5H3,(H,29,32)/t17-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide?
1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 462.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-oxo-N-[(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 167473633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).