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

C33H28F4N5O2PS — CID 3423937

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

7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3423937) has the molecular formula C33H28F4N5O2PS and a molecular weight of 665.65 g/mol. Its IUPAC name is 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-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)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 3423937
• Molecular Formula: C33H28F4N5O2PS
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.16
• IUPAC Name: 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(F)cc2)=N3)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H28F4N5O2PS/c1-21-20-26(22(2)41(21)28-11-7-6-10-27(28)33(35,36)37)29-30-31(42(39-29)25-8-4-3-5-9-25)38-32(23-12-14-24(34)15-13-23)44-45(30,46)40-16-18-43-19-17-40/h3-15,20H,16-19H2,1-2H3
• InChIKey: DZAXFZKBQGULED-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 56.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-morpholin-4-yl-5-phenyl-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)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3423937) is 7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-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)-1-morpholin-4-yl-5-phenyl-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)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)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)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is DZAXFZKBQGULED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N5O2PS/c1-21-20-26(22(2)41(21)28-11-7-6-10-27(28)33(35,36)37)29-30-31(42(39-29)25-8-4-3-5-9-25)38-32(23-12-14-24(34)15-13-23)44-45(30,46)40-16-18-43-19-17-40/h3-15,20H,16-19H2,1-2H3.

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

7-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 665.65 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3423937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).