6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

C24H30F3N7O3 — CID 154825787

About 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (PubChem CID 154825787) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-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]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
• PubChem CID: 154825787
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CC3(CN(C(=O)CCOC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)C3)C2)nc1
• InChI: InChI=1S/C24H30F3N7O3/c25-24(26,27)21-18(10-30-31-22(21)36)34-6-1-2-17(34)11-37-7-5-20(35)33-14-23(15-33)12-32(13-23)19-4-3-16(8-28)9-29-19/h3-4,9,17-18,21,30H,1-2,5-7,10-15H2,(H,31,36)/t17-,18?,21?/m0/s1
• InChIKey: MJKCTBJMNNTMLT-XPQZIERPSA-N
• XLogP: 0.65
• 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	521.54
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-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-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]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (CID 154825787) is 6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-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]-2,6-diazaspiro[3.3]heptan-6-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]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3(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]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?

The InChIKey is MJKCTBJMNNTMLT-XPQZIERPSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c25-24(26,27)21-18(10-30-31-22(21)36)34-6-1-2-17(34)11-37-7-5-20(35)33-14-23(15-33)12-32(13-23)19-4-3-16(8-28)9-29-19/h3-4,9,17-18,21,30H,1-2,5-7,10-15H2,(H,31,36)/t17-,18?,21?/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]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?

6-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile has a molecular weight of 521.54 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-[2-[3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).