3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C26H26F4N7OP — CID 3302329

About 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 3302329) has the molecular formula C26H26F4N7OP and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 3302329
• Molecular Formula: C26H26F4N7OP
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.19
• IUPAC Name: 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C26H26F4N7OP/c1-18-23-25(37(33-18)13-5-12-31)32-24(19-8-10-20(27)11-9-19)35(2)39(23,36-14-16-38-17-15-36)34-22-7-4-3-6-21(22)26(28,29)30/h3-4,6-11H,5,13-17H2,1-2H3
• InChIKey: TUXFUJGPUUZUGZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 3302329) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The InChIKey is TUXFUJGPUUZUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N7OP/c1-18-23-25(37(33-18)13-5-12-31)32-24(19-8-10-20(27)11-9-19)35(2)39(23,36-14-16-38-17-15-36)34-22-7-4-3-6-21(22)26(28,29)30/h3-4,6-11H,5,13-17H2,1-2H3.

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

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 559.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 3302329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).