[[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C17H17BrF2N3O4PS — CID 175683147

About [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683147) has the molecular formula C17H17BrF2N3O4PS and a molecular weight of 508.28 g/mol. Its IUPAC name is [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 175683147
• Molecular Formula: C17H17BrF2N3O4PS
• Molecular Weight: 508.28 g/mol
• Exact Mass: 506.98
• IUPAC Name: [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: Cc1nn(C)c(C)c1CNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
• InChI: InChI=1S/C17H17BrF2N3O4PS/c1-8-12(9(2)23(3)22-8)7-21-16(24)10-4-5-13-11(6-10)14(18)15(29-13)17(19,20)28(25,26)27/h4-6H,7H2,1-3H3,(H,21,24)(H2,25,26,27)
• InChIKey: UYFOURZPJGVGPU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.28
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683147) is [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is Cc1nn(C)c(C)c1CNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.

What is the InChIKey of [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is UYFOURZPJGVGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N3O4PS/c1-8-12(9(2)23(3)22-8)7-21-16(24)10-4-5-13-11(6-10)14(18)15(29-13)17(19,20)28(25,26)27/h4-6H,7H2,1-3H3,(H,21,24)(H2,25,26,27).

What are the key properties of [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

[[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 508.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).