4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C33H31F2N6OPS — CID 3608397

IUPAC4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)N(C)C(c2ccc(F)cc2)=N3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C33H31F2N6OPS/c1-22-21-29(23(2)40(22)27-15-13-26(35)14-16-27)30-31-33(41(37-30)28-7-5-4-6-8-28)36-32(24-9-11-25(34)12-10-24)38(3)43(31,44)39-17-19-42-20-18-39/h4-16,21H,17-20H2,1-3H3
InChIKeyHBCTVMLGEOEFJG-UHFFFAOYSA-N
MW628.69 g/mol
LogP6.52
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3608397) has the molecular formula C33H31F2N6OPS and a molecular weight of 628.69 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID3608397
Molecular FormulaC33H31F2N6OPS
Molecular Weight628.69 g/mol
Exact Mass628.20
IUPAC Name4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)N(C)C(c2ccc(F)cc2)=N3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C33H31F2N6OPS/c1-22-21-29(23(2)40(22)27-15-13-26(35)14-16-27)30-31-33(41(37-30)28-7-5-4-6-8-28)36-32(24-9-11-25(34)12-10-24)38(3)43(31,44)39-17-19-42-20-18-39/h4-16,21H,17-20H2,1-3H3
InChIKeyHBCTVMLGEOEFJG-UHFFFAOYSA-N
XLogP6.52
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 3608397) is 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)N(C)C(c2ccc(F)cc2)=N3)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is HBCTVMLGEOEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N6OPS/c1-22-21-29(23(2)40(22)27-15-13-26(35)14-16-27)30-31-33(41(37-30)28-7-5-4-6-8-28)36-32(24-9-11-25(34)12-10-24)38(3)43(31,44)39-17-19-42-20-18-39/h4-16,21H,17-20H2,1-3H3.
What are the key properties of 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 628.69 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 3608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).