6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C25H30F3N7O4 — CID 154826139

IUPAC6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C25H30F3N7O4/c26-25(27,28)23-20(15-31-32-24(23)37)35-5-3-19(16-35)17-39-12-11-38-10-4-22(36)34-8-6-33(7-9-34)21-2-1-18(13-29)14-30-21/h1-2,14-15,19,23H,3-12,16-17H2
InChIKeyYIXBLEJXHVVTQK-UHFFFAOYSA-N
MW549.55 g/mol
LogP2.36
Rot. Bonds10

About 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826139) has the molecular formula C25H30F3N7O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826139
Molecular FormulaC25H30F3N7O4
Molecular Weight549.55 g/mol
Exact Mass549.23
IUPAC Name6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C25H30F3N7O4/c26-25(27,28)23-20(15-31-32-24(23)37)35-5-3-19(16-35)17-39-12-11-38-10-4-22(36)34-8-6-33(7-9-34)21-2-1-18(13-29)14-30-21/h1-2,14-15,19,23H,3-12,16-17H2
InChIKeyYIXBLEJXHVVTQK-UHFFFAOYSA-N
XLogP2.36
TPSA123.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10550105, Example 56A
CID 154825726
US10550105, Example 56B
CID 154825727
US10550105, Example 92
CID 154825769
US10550105, Example 98
CID 154825777
US10550105, Example 105
CID 154825784
US10550105, Example 133
CID 154825812
US10550105, Example 463
CID 154826136
US10550105, Example 473
CID 154826146
US10550105, Example 478
CID 154826151
US10550105, Example 485
CID 154826158
US10550105, Example 486
CID 154826159
US10550105, Example 487
CID 154826160

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826139) is 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YIXBLEJXHVVTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O4/c26-25(27,28)23-20(15-31-32-24(23)37)35-5-3-19(16-35)17-39-12-11-38-10-4-22(36)34-8-6-33(7-9-34)21-2-1-18(13-29)14-30-21/h1-2,14-15,19,23H,3-12,16-17H2.
What are the key properties of 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 549.55 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).