[[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C21H17BrF2N3O4PS — CID 175683141

About [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683141) has the molecular formula C21H17BrF2N3O4PS and a molecular weight of 556.33 g/mol. Its IUPAC name is [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 175683141
• Molecular Formula: C21H17BrF2N3O4PS
• Molecular Weight: 556.33 g/mol
• Exact Mass: 554.98
• IUPAC Name: [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc3sc(C(F)(F)P(=O)(O)O)c(Br)c3c2)n1
• InChI: InChI=1S/C21H17BrF2N3O4PS/c1-11-9-12(2)27(26-11)16-6-4-3-5-15(16)25-20(28)13-7-8-17-14(10-13)18(22)19(33-17)21(23,24)32(29,30)31/h3-10H,1-2H3,(H,25,28)(H2,29,30,31)
• InChIKey: FXCJJEBGYVDQRL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.33
LogP ≤ 5	5.95
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-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683141) is [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc3sc(C(F)(F)P(=O)(O)O)c(Br)c3c2)n1.

What is the InChIKey of [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is FXCJJEBGYVDQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N3O4PS/c1-11-9-12(2)27(26-11)16-6-4-3-5-15(16)25-20(28)13-7-8-17-14(10-13)18(22)19(33-17)21(23,24)32(29,30)31/h3-10H,1-2H3,(H,25,28)(H2,29,30,31).

What are the key properties of [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

[[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 556.33 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-bromo-5-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).