N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one

C54H52BBrF4N4O8 — CID 158271183

IUPACN-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)cn1)OC(C)(C)CC2=O.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)OC(C)(C)CC2=O.O=C(Nc1ccc(Br)nc1)c1c(F)cccc1F
InChIInChI=1S/C24H20F2N2O3.C18H25BO4.C12H7BrF2N2O/c1-13-9-16-20(29)11-24(2,3)31-21(16)10-15(13)19-8-7-14(12-27-19)28-23(30)22-17(25)5-4-6-18(22)26;1-11-8-12-14(20)10-16(2,3)21-15(12)9-13(11)19-22-17(4,5)18(6,7)23-19;13-10-5-4-7(6-16-10)17-12(18)11-8(14)2-1-3-9(11)15/h4-10,12H,11H2,1-3H3,(H,28,30);8-9H,10H2,1-7H3;1-6H,(H,17,18)
InChIKeyGJAXIMSJZXCIPS-UHFFFAOYSA-N
MW1051.74 g/mol
LogP11.74
Rot. Bonds6

About N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one

N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one (PubChem CID 158271183) has the molecular formula C54H52BBrF4N4O8 and a molecular weight of 1051.74 g/mol. Its IUPAC name is N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one.

Molecular Properties

Compound NameN-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
PubChem CID158271183
Molecular FormulaC54H52BBrF4N4O8
Molecular Weight1051.74 g/mol
Exact Mass1050.30
IUPAC NameN-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)cn1)OC(C)(C)CC2=O.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)OC(C)(C)CC2=O.O=C(Nc1ccc(Br)nc1)c1c(F)cccc1F
InChIInChI=1S/C24H20F2N2O3.C18H25BO4.C12H7BrF2N2O/c1-13-9-16-20(29)11-24(2,3)31-21(16)10-15(13)19-8-7-14(12-27-19)28-23(30)22-17(25)5-4-6-18(22)26;1-11-8-12-14(20)10-16(2,3)21-15(12)9-13(11)19-22-17(4,5)18(6,7)23-19;13-10-5-4-7(6-16-10)17-12(18)11-8(14)2-1-3-9(11)15/h4-10,12H,11H2,1-3H3,(H,28,30);8-9H,10H2,1-7H3;1-6H,(H,17,18)
InChIKeyGJAXIMSJZXCIPS-UHFFFAOYSA-N
XLogP11.74
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.74
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The IUPAC name of N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one (CID 158271183) is N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one.
What is the SMILES notation for N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The canonical SMILES for N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)cn1)OC(C)(C)CC2=O.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)OC(C)(C)CC2=O.O=C(Nc1ccc(Br)nc1)c1c(F)cccc1F.
What is the InChIKey of N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The InChIKey is GJAXIMSJZXCIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3.C18H25BO4.C12H7BrF2N2O/c1-13-9-16-20(29)11-24(2,3)31-21(16)10-15(13)19-8-7-14(12-27-19)28-23(30)22-17(25)5-4-6-18(22)26;1-11-8-12-14(20)10-16(2,3)21-15(12)9-13(11)19-22-17(4,5)18(6,7)23-19;13-10-5-4-7(6-16-10)17-12(18)11-8(14)2-1-3-9(11)15/h4-10,12H,11H2,1-3H3,(H,28,30);8-9H,10H2,1-7H3;1-6H,(H,17,18).
What are the key properties of N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one has a molecular weight of 1051.74 g/mol, XLogP of 11.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[6-(2,2,6-trimethyl-4-oxo-3H-chromen-7-yl)-3-pyridinyl]benzamide;2,2,6-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one is sourced from PubChem (CID 158271183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).