6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile

C22H28F3N7O3 — CID 154825786

About 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile

6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 154825786) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 154825786
• Molecular Formula: C22H28F3N7O3
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.22
• IUPAC Name: 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(NC2CN(C(=O)CCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)C2)nc1
• InChI: InChI=1S/C22H28F3N7O3/c23-22(24,25)20-17(10-28-30-21(20)34)32-6-1-2-16(32)13-35-7-5-19(33)31-11-15(12-31)29-18-4-3-14(8-26)9-27-18/h3-4,9,15-17,20,28H,1-2,5-7,10-13H2,(H,27,29)(H,30,34)/t16-,17?,20?/m0/s1
• InChIKey: ZAZDTOYKNJQLMT-VXESANQCSA-N
• XLogP: 0.63
• TPSA: 122.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile (CID 154825786) is 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile is N#Cc1ccc(NC2CN(C(=O)CCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)C2)nc1.

What is the InChIKey of 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile?

The InChIKey is ZAZDTOYKNJQLMT-VXESANQCSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c23-22(24,25)20-17(10-28-30-21(20)34)32-6-1-2-16(32)13-35-7-5-19(33)31-11-15(12-31)29-18-4-3-14(8-26)9-27-18/h3-4,9,15-17,20,28H,1-2,5-7,10-13H2,(H,27,29)(H,30,34)/t16-,17?,20?/m0/s1.

What are the key properties of 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile?

6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 495.51 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]azetidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 154825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).