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

C23H32F3N7O2 — CID 154825767

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

6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825767) has the molecular formula C23H32F3N7O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825767
• Molecular Formula: C23H32F3N7O2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.26
• IUPAC Name: 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(CCCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C23H32F3N7O2/c24-23(25,26)21-19(15-29-30-22(21)34)33-7-1-3-18(33)16-35-12-2-6-31-8-10-32(11-9-31)20-5-4-17(13-27)14-28-20/h4-5,14,18-19,21,29H,1-3,6-12,15-16H2,(H,30,34)/t18-,19?,21?/m0/s1
• InChIKey: YVSKERRHORNNLN-JSOIOWGOSA-N
• XLogP: 1.13
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
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-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825767) is 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(CCCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.

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

The InChIKey is YVSKERRHORNNLN-JSOIOWGOSA-N. The full InChI is InChI=1S/C23H32F3N7O2/c24-23(25,26)21-19(15-29-30-22(21)34)33-7-1-3-18(33)16-35-12-2-6-31-8-10-32(11-9-31)20-5-4-17(13-27)14-28-20/h4-5,14,18-19,21,29H,1-3,6-12,15-16H2,(H,30,34)/t18-,19?,21?/m0/s1.

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

6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 495.55 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).