6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile

C25H32F3N7O3 — CID 154825788

About 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile

6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile (PubChem CID 154825788) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile
• PubChem CID: 154825788
• Molecular Formula: C25H32F3N7O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCC3(CN(C(=O)CCOC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)C3)C2)nc1
• InChI: InChI=1S/C25H32F3N7O3/c26-25(27,28)22-19(12-31-32-23(22)37)35-7-1-2-18(35)13-38-9-5-21(36)34-15-24(16-34)6-8-33(14-24)20-4-3-17(10-29)11-30-20/h3-4,11,18-19,22,31H,1-2,5-9,12-16H2,(H,32,37)/t18-,19?,22?/m0/s1
• InChIKey: YLZBYSINWVCLIT-PGFLUOATSA-N
• XLogP: 1.04
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
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-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile (CID 154825788) is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC3(CN(C(=O)CCOC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)C3)C2)nc1.

What is the InChIKey of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile?

The InChIKey is YLZBYSINWVCLIT-PGFLUOATSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c26-25(27,28)22-19(12-31-32-23(22)37)35-7-1-2-18(35)13-38-9-5-21(36)34-15-24(16-34)6-8-33(14-24)20-4-3-17(10-29)11-30-20/h3-4,11,18-19,22,31H,1-2,5-9,12-16H2,(H,32,37)/t18-,19?,22?/m0/s1.

What are the key properties of 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile?

6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile has a molecular weight of 535.57 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-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,7-diazaspiro[3.4]octan-7-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).