3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H31FN5OPS — CID 11865066

IUPAC3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=S)(O[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H31FN5OPS/c1-16-21-23(31(29-16)14-6-13-27)28-22(17-7-9-19(26)10-8-17)30(5)33(21,34)32-20-15-18-11-12-25(20,4)24(18,2)3/h7-10,18,20H,6,11-12,14-15H2,1-5H3/t18-,20-,25+,33-/m1/s1
InChIKeyGJNKLGFYNRPVJL-WHKZVXGTSA-N
MW499.60 g/mol
LogP5.43
Rot. Bonds5

About 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 11865066) has the molecular formula C25H31FN5OPS and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID11865066
Molecular FormulaC25H31FN5OPS
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=S)(O[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H31FN5OPS/c1-16-21-23(31(29-16)14-6-13-27)28-22(17-7-9-19(26)10-8-17)30(5)33(21,34)32-20-15-18-11-12-25(20,4)24(18,2)3/h7-10,18,20H,6,11-12,14-15H2,1-5H3/t18-,20-,25+,33-/m1/s1
InChIKeyGJNKLGFYNRPVJL-WHKZVXGTSA-N
XLogP5.43
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

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
3-(2-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 4115106
3-[1-(4-Tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324515
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 3573560
3-(4-Fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 3691791
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4071250
3-(2-Fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4102306
2-Cyclopropyl-3-(2-fluorophenyl)-7-methyl-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 4523034
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 5108176
3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 18389831
2-Cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4656729
2,7-Dimethyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 5057212

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 11865066) is 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1[P@](=S)(O[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is GJNKLGFYNRPVJL-WHKZVXGTSA-N. The full InChI is InChI=1S/C25H31FN5OPS/c1-16-21-23(31(29-16)14-6-13-27)28-22(17-7-9-19(26)10-8-17)30(5)33(21,34)32-20-15-18-11-12-25(20,4)24(18,2)3/h7-10,18,20H,6,11-12,14-15H2,1-5H3/t18-,20-,25+,33-/m1/s1.
What are the key properties of 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 499.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 11865066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).