6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H30F3N7O3 — CID 154826187

About 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826187) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826187
• Molecular Formula: C26H30F3N7O3
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOC[C@H](NC3CNNC(=O)C3C(F)(F)F)c3ccccc3)CC2)nc1
• InChI: InChI=1S/C26H30F3N7O3/c27-26(28,29)24-20(16-32-34-25(24)38)33-21(19-4-2-1-3-5-19)17-39-13-8-23(37)36-11-9-35(10-12-36)22-7-6-18(14-30)15-31-22/h1-7,15,20-21,24,32-33H,8-13,16-17H2,(H,34,38)/t20?,21-,24?/m0/s1
• InChIKey: QGASDQXTNYJDKQ-DQBMGFJSSA-N
• XLogP: 1.52
• TPSA: 122.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
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-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826187) is 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOC[C@H](NC3CNNC(=O)C3C(F)(F)F)c3ccccc3)CC2)nc1.

What is the InChIKey of 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is QGASDQXTNYJDKQ-DQBMGFJSSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c27-26(28,29)24-20(16-32-34-25(24)38)33-21(19-4-2-1-3-5-19)17-39-13-8-23(37)36-11-9-35(10-12-36)22-7-6-18(14-30)15-31-22/h1-7,15,20-21,24,32-33H,8-13,16-17H2,(H,34,38)/t20?,21-,24?/m0/s1.

What are the key properties of 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 545.57 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).