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

C23H30F3N7O3 — CID 154825765

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

6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825765) has the molecular formula C23H30F3N7O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825765
• Molecular Formula: C23H30F3N7O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.24
• IUPAC Name: 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)COCC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C23H30F3N7O3/c24-23(25,26)21-18(14-29-30-22(21)35)33-6-1-2-17(33)5-11-36-15-20(34)32-9-7-31(8-10-32)19-4-3-16(12-27)13-28-19/h3-4,13,17-18,21,29H,1-2,5-11,14-15H2,(H,30,35)/t17-,18?,21?/m0/s1
• InChIKey: YSOBYBRVAYQOFE-XPQZIERPSA-N
• XLogP: 0.65
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	0.65
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-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825765) is 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

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

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

The InChIKey is YSOBYBRVAYQOFE-XPQZIERPSA-N. The full InChI is InChI=1S/C23H30F3N7O3/c24-23(25,26)21-18(14-29-30-22(21)35)33-6-1-2-17(33)5-11-36-15-20(34)32-9-7-31(8-10-32)19-4-3-16(12-27)13-28-19/h3-4,13,17-18,21,29H,1-2,5-11,14-15H2,(H,30,35)/t17-,18?,21?/m0/s1.

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

6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 509.53 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[2-[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).