6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H23F3N6O5 — CID 154826288

IUPAC6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCO[C@@H](CO)COC3=CN=NC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H23F3N6O5/c22-21(23,24)19-16(11-27-28-20(19)33)35-13-15(12-31)34-8-3-18(32)30-6-4-29(5-7-30)17-2-1-14(9-25)10-26-17/h1-2,10-11,15,19,31H,3-8,12-13H2/t15-,19?/m0/s1
InChIKeyQJOPFLIPVJSKFI-FUKCDUGKSA-N
MW496.45 g/mol
LogP1.40
Rot. Bonds9

About 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826288) has the molecular formula C21H23F3N6O5 and a molecular weight of 496.45 g/mol. Its IUPAC name is 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826288
Molecular FormulaC21H23F3N6O5
Molecular Weight496.45 g/mol
Exact Mass496.17
IUPAC Name6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCO[C@@H](CO)COC3=CN=NC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H23F3N6O5/c22-21(23,24)19-16(11-27-28-20(19)33)35-13-15(12-31)34-8-3-18(32)30-6-4-29(5-7-30)17-2-1-14(9-25)10-26-17/h1-2,10-11,15,19,31H,3-8,12-13H2/t15-,19?/m0/s1
InChIKeyQJOPFLIPVJSKFI-FUKCDUGKSA-N
XLogP1.40
TPSA140.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826288) is 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCO[C@@H](CO)COC3=CN=NC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QJOPFLIPVJSKFI-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H23F3N6O5/c22-21(23,24)19-16(11-27-28-20(19)33)35-13-15(12-31)34-8-3-18(32)30-6-4-29(5-7-30)17-2-1-14(9-25)10-26-17/h1-2,10-11,15,19,31H,3-8,12-13H2/t15-,19?/m0/s1.
What are the key properties of 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 496.45 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2S)-1-hydroxy-3-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).