7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C33H28F4N5OPS — CID 4573701

About 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 4573701) has the molecular formula C33H28F4N5OPS and a molecular weight of 649.65 g/mol. Its IUPAC name is 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 4573701
• Molecular Formula: C33H28F4N5OPS
• Molecular Weight: 649.65 g/mol
• Exact Mass: 649.17
• IUPAC Name: 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCC2)OC(c2ccc(F)cc2)=N3)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H28F4N5OPS/c1-21-20-26(22(2)41(21)28-13-7-6-12-27(28)33(35,36)37)29-30-31(42(39-29)25-10-4-3-5-11-25)38-32(23-14-16-24(34)17-15-23)43-44(30,45)40-18-8-9-19-40/h3-7,10-17,20H,8-9,18-19H2,1-2H3
• InChIKey: JVQKJXPPVHTBOL-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 4573701) is 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCCC2)OC(c2ccc(F)cc2)=N3)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is JVQKJXPPVHTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N5OPS/c1-21-20-26(22(2)41(21)28-13-7-6-12-27(28)33(35,36)37)29-30-31(42(39-29)25-10-4-3-5-11-25)38-32(23-14-16-24(34)17-15-23)43-44(30,45)40-18-8-9-19-40/h3-7,10-17,20H,8-9,18-19H2,1-2H3.

What are the key properties of 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 649.65 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 4573701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).