1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide

C24H27BN2O3 — CID 174225484

IUPAC1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(NC(=O)C3=CC=CN(c4ccccc4)C3)cc2)OC1(C)C
InChIInChI=1S/C24H27BN2O3/c1-23(2)24(3,4)30-25(29-23)19-12-14-20(15-13-19)26-22(28)18-9-8-16-27(17-18)21-10-6-5-7-11-21/h5-16H,17H2,1-4H3,(H,26,28)
InChIKeyICTYGZWKGYKUCP-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.88
Rot. Bonds4

About 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide

1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide (PubChem CID 174225484) has the molecular formula C24H27BN2O3 and a molecular weight of 402.30 g/mol. Its IUPAC name is 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide
PubChem CID174225484
Molecular FormulaC24H27BN2O3
Molecular Weight402.30 g/mol
Exact Mass402.21
IUPAC Name1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(NC(=O)C3=CC=CN(c4ccccc4)C3)cc2)OC1(C)C
InChIInChI=1S/C24H27BN2O3/c1-23(2)24(3,4)30-25(29-23)19-12-14-20(15-13-19)26-22(28)18-9-8-16-27(17-18)21-10-6-5-7-11-21/h5-16H,17H2,1-4H3,(H,26,28)
InChIKeyICTYGZWKGYKUCP-UHFFFAOYSA-N
XLogP3.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide?
The IUPAC name of 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide (CID 174225484) is 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide?
The canonical SMILES for 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide is CC1(C)OB(c2ccc(NC(=O)C3=CC=CN(c4ccccc4)C3)cc2)OC1(C)C.
What is the InChIKey of 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide?
The InChIKey is ICTYGZWKGYKUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN2O3/c1-23(2)24(3,4)30-25(29-23)19-12-14-20(15-13-19)26-22(28)18-9-8-16-27(17-18)21-10-6-5-7-11-21/h5-16H,17H2,1-4H3,(H,26,28).
What are the key properties of 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide?
1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-pyridine-3-carboxamide is sourced from PubChem (CID 174225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).