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

C24H28F3N7O4 — CID 154826151

IUPAC6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C24H28F3N7O4/c25-24(26,27)22-19(13-30-31-23(22)36)34-4-3-18(14-34)15-37-9-10-38-16-21(35)33-7-5-32(6-8-33)20-2-1-17(11-28)12-29-20/h1-2,12-13,18,22H,3-10,14-16H2
InChIKeyVTJUEFHHCMFGAL-UHFFFAOYSA-N
MW535.53 g/mol
LogP1.97
Rot. Bonds9

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

6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826151) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826151
Molecular FormulaC24H28F3N7O4
Molecular Weight535.53 g/mol
Exact Mass535.22
IUPAC Name6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C24H28F3N7O4/c25-24(26,27)22-19(13-30-31-23(22)36)34-4-3-18(14-34)15-37-9-10-38-16-21(35)33-7-5-32(6-8-33)20-2-1-17(11-28)12-29-20/h1-2,12-13,18,22H,3-10,14-16H2
InChIKeyVTJUEFHHCMFGAL-UHFFFAOYSA-N
XLogP1.97
TPSA123.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{2-[4-(3-Cyano-2-pyridinyl)piperazino]-2-oxoethoxy}acetic acid
CID 2812091
US11370784, Example 66
CID 134418925
US10550105, Example 56A
CID 154825726
US10550105, Example 56B
CID 154825727
US10550105, Example 76
CID 154825752
US10550105, Example 88
CID 154825765
US10550105, Example 92
CID 154825769
US10550105, Example 105
CID 154825784
US10550105, Example 466
CID 154826139
US10550105, Example 473
CID 154826146
US10550105, Example 487
CID 154826160
US10550105, Example 499
CID 154826172

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826151) is 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COCCOCC3CCN(C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VTJUEFHHCMFGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4/c25-24(26,27)22-19(13-30-31-23(22)36)34-4-3-18(14-34)15-37-9-10-38-16-21(35)33-7-5-32(6-8-33)20-2-1-17(11-28)12-29-20/h1-2,12-13,18,22H,3-10,14-16H2.
What are the key properties of 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 535.53 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-[[1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-3-yl]methoxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).