3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

C28H32FN4OPS — CID 4049661

IUPAC3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H32FN4OPS/c1-18-24-26(33(31-18)22-9-7-6-8-10-22)30-25(19-11-13-21(29)14-12-19)32(5)35(24,36)34-23-17-20-15-16-28(23,4)27(20,2)3/h6-14,20,23H,15-17H2,1-5H3
InChIKeyXGVCLEQZMOLHCC-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.51
Rot. Bonds4

About 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4049661) has the molecular formula C28H32FN4OPS and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID4049661
Molecular FormulaC28H32FN4OPS
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H32FN4OPS/c1-18-24-26(33(31-18)22-9-7-6-8-10-22)30-25(19-11-13-21(29)14-12-19)32(5)35(24,36)34-23-17-20-15-16-28(23,4)27(20,2)3/h6-14,20,23H,15-17H2,1-5H3
InChIKeyXGVCLEQZMOLHCC-UHFFFAOYSA-N
XLogP6.51
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4049661) is 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is XGVCLEQZMOLHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN4OPS/c1-18-24-26(33(31-18)22-9-7-6-8-10-22)30-25(19-11-13-21(29)14-12-19)32(5)35(24,36)34-23-17-20-15-16-28(23,4)27(20,2)3/h6-14,20,23H,15-17H2,1-5H3.
What are the key properties of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 522.63 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4049661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).