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

C24H32F3N7O3 — CID 154825785

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

6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 154825785) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-1,4-diazepan-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]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154825785
• Molecular Formula: C24H32F3N7O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCCN(C(=O)CCOC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C24H32F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-9-1-3-18(34)16-37-12-6-21(35)33-8-2-7-32(10-11-33)20-5-4-17(13-28)14-29-20/h4-5,14,18-19,22,30H,1-3,6-12,15-16H2,(H,31,36)/t18-,19?,22?/m0/s1
• InChIKey: GSGOMDTVAVXQMN-PGFLUOATSA-N
• XLogP: 1.04
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	1.04
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]propanoyl]-1,4-diazepan-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]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 154825785) is 6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-1,4-diazepan-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]propanoyl]-1,4-diazepan-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]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCCN(C(=O)CCOC[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]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?

The InChIKey is GSGOMDTVAVXQMN-PGFLUOATSA-N. The full InChI is InChI=1S/C24H32F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-9-1-3-18(34)16-37-12-6-21(35)33-8-2-7-32(10-11-33)20-5-4-17(13-28)14-29-20/h4-5,14,18-19,22,30H,1-3,6-12,15-16H2,(H,31,36)/t18-,19?,22?/m0/s1.

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

6-[4-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 523.56 g/mol, XLogP of 1.04, 7 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]propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).