N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide

C38H30BBrF4N8O4S4 — CID 161411011

About N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide

N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide (PubChem CID 161411011) has the molecular formula C38H30BBrF4N8O4S4 and a molecular weight of 957.69 g/mol. Its IUPAC name is N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide
• PubChem CID: 161411011
• Molecular Formula: C38H30BBrF4N8O4S4
• Molecular Weight: 957.69 g/mol
• Exact Mass: 956.05
• IUPAC Name: N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide
• SMILES: CCn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1.CCn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccc(Br)s1)c1c(F)cccc1F
• InChI: InChI=1S/C19H14F2N4OS2.C11H6BrF2NOS.C8H10BN3O2S/c1-2-25-14(10-13(24-25)19-22-8-9-27-19)15-6-7-16(28-15)23-18(26)17-11(20)4-3-5-12(17)21;12-8-4-5-9(17-8)15-11(16)10-6(13)2-1-3-7(10)14;1-2-12-7(9(13)14)5-6(11-12)8-10-3-4-15-8/h3-10H,2H2,1H3,(H,23,26);1-5H,(H,15,16);3-5,13-14H,2H2,1H3
• InChIKey: VVLTUUKFYUICAQ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 160.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.69
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide?

The IUPAC name of N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide (CID 161411011) is N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide.

What is the SMILES notation for N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide?

The canonical SMILES for N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide is CCn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1.CCn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccc(Br)s1)c1c(F)cccc1F.

What is the InChIKey of N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide?

The InChIKey is VVLTUUKFYUICAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS2.C11H6BrF2NOS.C8H10BN3O2S/c1-2-25-14(10-13(24-25)19-22-8-9-27-19)15-6-7-16(28-15)23-18(26)17-11(20)4-3-5-12(17)21;12-8-4-5-9(17-8)15-11(16)10-6(13)2-1-3-7(10)14;1-2-12-7(9(13)14)5-6(11-12)8-10-3-4-15-8/h3-10H,2H2,1H3,(H,23,26);1-5H,(H,15,16);3-5,13-14H,2H2,1H3.

What are the key properties of N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide?

N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide has a molecular weight of 957.69 g/mol, XLogP of 9.03, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromothiophen-2-yl)-2,6-difluorobenzamide;[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid;N-[5-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]thiophen-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 161411011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).