3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C35H34BrFN5OPS — CID 3380488

About 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 3380488) has the molecular formula C35H34BrFN5OPS and a molecular weight of 702.63 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• PubChem CID: 3380488
• Molecular Formula: C35H34BrFN5OPS
• Molecular Weight: 702.63 g/mol
• Exact Mass: 701.14
• IUPAC Name: 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
• SMILES: CCC1CCCCN1P1(=S)OC(c2ccc(Br)cc2)=Nc2c1c(-c1cc(C)n(-c3ccc(F)cc3)c1C)nn2-c1ccccc1
• InChI: InChI=1S/C35H34BrFN5OPS/c1-4-28-10-8-9-21-40(28)44(45)33-32(31-22-23(2)41(24(31)3)29-19-17-27(37)18-20-29)39-42(30-11-6-5-7-12-30)34(33)38-35(43-44)25-13-15-26(36)16-14-25/h5-7,11-20,22,28H,4,8-10,21H2,1-3H3
• InChIKey: OSMKMZVFQLYRNN-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	9.16
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 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The IUPAC name of 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 3380488) is 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

What is the SMILES notation for 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The canonical SMILES for 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is CCC1CCCCN1P1(=S)OC(c2ccc(Br)cc2)=Nc2c1c(-c1cc(C)n(-c3ccc(F)cc3)c1C)nn2-c1ccccc1.

What is the InChIKey of 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

The InChIKey is OSMKMZVFQLYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrFN5OPS/c1-4-28-10-8-9-21-40(28)44(45)33-32(31-22-23(2)41(24(31)3)29-19-17-27(37)18-20-29)39-42(30-11-6-5-7-12-30)34(33)38-35(43-44)25-13-15-26(36)16-14-25/h5-7,11-20,22,28H,4,8-10,21H2,1-3H3.

What are the key properties of 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?

3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 702.63 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(2-ethylpiperidin-1-yl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 3380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).