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

C20H23BF2N2O3 — CID 176572500

IUPAC6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)F)nc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BF2N2O3/c1-12-6-8-14(10-15(12)21-27-19(2,3)20(4,5)28-21)25-18(26)13-7-9-16(17(22)23)24-11-13/h6-11,17H,1-5H3,(H,25,26)
InChIKeyMVTQCNRIQRNIRJ-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.88
Rot. Bonds4

About 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide

6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 176572500) has the molecular formula C20H23BF2N2O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
PubChem CID176572500
Molecular FormulaC20H23BF2N2O3
Molecular Weight388.22 g/mol
Exact Mass388.18
IUPAC Name6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)F)nc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BF2N2O3/c1-12-6-8-14(10-15(12)21-27-19(2,3)20(4,5)28-21)25-18(26)13-7-9-16(17(22)23)24-11-13/h6-11,17H,1-5H3,(H,25,26)
InChIKeyMVTQCNRIQRNIRJ-UHFFFAOYSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
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 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide (CID 176572500) is 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(C(F)F)nc2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is MVTQCNRIQRNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF2N2O3/c1-12-6-8-14(10-15(12)21-27-19(2,3)20(4,5)28-21)25-18(26)13-7-9-16(17(22)23)24-11-13/h6-11,17H,1-5H3,(H,25,26).
What are the key properties of 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide?
6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 388.22 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 6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 176572500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).