5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid

C36H28BBrF2N8O4S2Se2 — CID 160547431

IUPAC5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
SMILESCn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)[se]1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccccc1F)c1ccc(Br)[se]1
InChIInChI=1S/C18H13FN4OSSe.C11H7BrFNOSe.C7H8BN3O2S/c1-23-14(10-13(22-23)18-20-8-9-25-18)15-6-7-16(26-15)17(24)21-12-5-3-2-4-11(12)19;12-10-6-5-9(16-10)11(15)14-8-4-2-1-3-7(8)13;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7/h2-10H,1H3,(H,21,24);1-6H,(H,14,15);2-4,12-13H,1H3
InChIKeyQXPOZGWIEIVUDQ-UHFFFAOYSA-N
MW987.44 g/mol
LogP5.78
Rot. Bonds8

About 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid

5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid (PubChem CID 160547431) has the molecular formula C36H28BBrF2N8O4S2Se2 and a molecular weight of 987.44 g/mol. Its IUPAC name is 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
PubChem CID160547431
Molecular FormulaC36H28BBrF2N8O4S2Se2
Molecular Weight987.44 g/mol
Exact Mass987.92
IUPAC Name5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
SMILESCn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)[se]1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccccc1F)c1ccc(Br)[se]1
InChIInChI=1S/C18H13FN4OSSe.C11H7BrFNOSe.C7H8BN3O2S/c1-23-14(10-13(22-23)18-20-8-9-25-18)15-6-7-16(26-15)17(24)21-12-5-3-2-4-11(12)19;12-10-6-5-9(16-10)11(15)14-8-4-2-1-3-7(8)13;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7/h2-10H,1H3,(H,21,24);1-6H,(H,14,15);2-4,12-13H,1H3
InChIKeyQXPOZGWIEIVUDQ-UHFFFAOYSA-N
XLogP5.78
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.44
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?
The IUPAC name of 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid (CID 160547431) is 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?
The canonical SMILES for 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid is Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)[se]1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccccc1F)c1ccc(Br)[se]1.
What is the InChIKey of 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?
The InChIKey is QXPOZGWIEIVUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OSSe.C11H7BrFNOSe.C7H8BN3O2S/c1-23-14(10-13(22-23)18-20-8-9-25-18)15-6-7-16(26-15)17(24)21-12-5-3-2-4-11(12)19;12-10-6-5-9(16-10)11(15)14-8-4-2-1-3-7(8)13;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7/h2-10H,1H3,(H,21,24);1-6H,(H,14,15);2-4,12-13H,1H3.
What are the key properties of 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?
5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid has a molecular weight of 987.44 g/mol, XLogP of 5.78, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-fluorophenyl)selenophene-2-carboxamide;N-(2-fluorophenyl)-5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]selenophene-2-carboxamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 160547431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).