5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine

C58H65BBrF2N9O6 — CID 159086482

IUPAC5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)C(C)(C)CO2.Cc1cc2c(cc1Br)C(C)(C)CO2
InChIInChI=1S/C22H19F2N3O2.C15H17N3O.C11H13BrO.C10H16BN3O2/c1-12-7-18-14(22(2,3)11-29-18)8-13(12)17-9-26-19(10-25-17)27-21(28)20-15(23)5-4-6-16(20)24;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12;1-7-4-10-8(5-9(7)12)11(2,3)6-13-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7/h4-10H,11H2,1-3H3,(H,26,27,28);4-7H,8H2,1-3H3,(H2,16,18);4-5H,6H2,1-3H3;5-6H,1-4H3,(H2,12,14)
InChIKeyKBMRXZDEIQPBDY-UHFFFAOYSA-N
MW1112.93 g/mol
LogP11.14
Rot. Bonds5

About 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine

5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine (PubChem CID 159086482) has the molecular formula C58H65BBrF2N9O6 and a molecular weight of 1112.93 g/mol. Its IUPAC name is 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
PubChem CID159086482
Molecular FormulaC58H65BBrF2N9O6
Molecular Weight1112.93 g/mol
Exact Mass1111.43
IUPAC Name5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
SMILESCC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)C(C)(C)CO2.Cc1cc2c(cc1Br)C(C)(C)CO2
InChIInChI=1S/C22H19F2N3O2.C15H17N3O.C11H13BrO.C10H16BN3O2/c1-12-7-18-14(22(2,3)11-29-18)8-13(12)17-9-26-19(10-25-17)27-21(28)20-15(23)5-4-6-16(20)24;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12;1-7-4-10-8(5-9(7)12)11(2,3)6-13-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7/h4-10H,11H2,1-3H3,(H,26,27,28);4-7H,8H2,1-3H3,(H2,16,18);4-5H,6H2,1-3H3;5-6H,1-4H3,(H2,12,14)
InChIKeyKBMRXZDEIQPBDY-UHFFFAOYSA-N
XLogP11.14
TPSA204.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.93
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The IUPAC name of 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine (CID 159086482) is 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine.
What is the SMILES notation for 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The canonical SMILES for 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine is CC1(C)OB(c2cnc(N)cn2)OC1(C)C.Cc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)C(C)(C)CO2.Cc1cc2c(cc1Br)C(C)(C)CO2.
What is the InChIKey of 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The InChIKey is KBMRXZDEIQPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2.C15H17N3O.C11H13BrO.C10H16BN3O2/c1-12-7-18-14(22(2,3)11-29-18)8-13(12)17-9-26-19(10-25-17)27-21(28)20-15(23)5-4-6-16(20)24;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12;1-7-4-10-8(5-9(7)12)11(2,3)6-13-10;1-9(2)10(3,4)16-11(15-9)7-5-14-8(12)6-13-7/h4-10H,11H2,1-3H3,(H,26,27,28);4-7H,8H2,1-3H3,(H2,16,18);4-5H,6H2,1-3H3;5-6H,1-4H3,(H2,12,14).
What are the key properties of 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine has a molecular weight of 1112.93 g/mol, XLogP of 11.14, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3,6-trimethyl-2H-1-benzofuran;2,6-difluoro-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-amine;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine is sourced from PubChem (CID 159086482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).