5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H24BFN2O3 — CID 170553251

IUPAC5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cccc(NC(=O)c2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C)n1
InChIInChI=1S/C20H24BFN2O3/c1-12-10-15(21-26-19(3,4)20(5,6)27-21)16(22)11-14(12)18(25)24-17-9-7-8-13(2)23-17/h7-11H,1-6H3,(H,23,24,25)
InChIKeyWSXKMBLUVHHTET-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.39
Rot. Bonds3

About 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 170553251) has the molecular formula C20H24BFN2O3 and a molecular weight of 370.23 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID170553251
Molecular FormulaC20H24BFN2O3
Molecular Weight370.23 g/mol
Exact Mass370.19
IUPAC Name5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cccc(NC(=O)c2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C)n1
InChIInChI=1S/C20H24BFN2O3/c1-12-10-15(21-26-19(3,4)20(5,6)27-21)16(22)11-14(12)18(25)24-17-9-7-8-13(2)23-17/h7-11H,1-6H3,(H,23,24,25)
InChIKeyWSXKMBLUVHHTET-UHFFFAOYSA-N
XLogP3.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.39
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 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 170553251) is 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cccc(NC(=O)c2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C)n1.
What is the InChIKey of 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is WSXKMBLUVHHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFN2O3/c1-12-10-15(21-26-19(3,4)20(5,6)27-21)16(22)11-14(12)18(25)24-17-9-7-8-13(2)23-17/h7-11H,1-6H3,(H,23,24,25).
What are the key properties of 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 370.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 170553251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).