2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile

C19H23F2N6OP — CID 167022632

About 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile

2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile (PubChem CID 167022632) has the molecular formula C19H23F2N6OP and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile
• PubChem CID: 167022632
• Molecular Formula: C19H23F2N6OP
• Molecular Weight: 420.40 g/mol
• Exact Mass: 420.16
• IUPAC Name: 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile
• SMILES: C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)P(C)C)c1cccc(C(F)(F)C#N)c1
• InChI: InChI=1S/C19H23F2N6OP/c1-11(12-6-5-7-13(8-12)19(20,21)10-22)25-17-14(9-15(23)29(3)4)16(24)18(28)27(2)26-17/h5-9,11H,23-24H2,1-4H3,(H,25,26)/b15-9+/t11-/m1/s1
• InChIKey: PODZORQJUVCTDU-BTAWCLGRSA-N
• XLogP: 3.15
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.40
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile?

The IUPAC name of 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile (CID 167022632) is 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile.

What is the SMILES notation for 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile?

The canonical SMILES for 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile is C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)P(C)C)c1cccc(C(F)(F)C#N)c1.

What is the InChIKey of 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile?

The InChIKey is PODZORQJUVCTDU-BTAWCLGRSA-N. The full InChI is InChI=1S/C19H23F2N6OP/c1-11(12-6-5-7-13(8-12)19(20,21)10-22)25-17-14(9-15(23)29(3)4)16(24)18(28)27(2)26-17/h5-9,11H,23-24H2,1-4H3,(H,25,26)/b15-9+/t11-/m1/s1.

What are the key properties of 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile?

2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile has a molecular weight of 420.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile is sourced from PubChem (CID 167022632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).