6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

About 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (PubChem CID 146218800) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
PubChem CID	146218800
Molecular Formula	C22H24F3N5O4
Molecular Weight	479.46 g/mol
Exact Mass	479.18
IUPAC Name	6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILES	C[C@@H](COCCC(=O)N1CCC(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChI	InChI=1S/C22H24F3N5O4/c1-14(34-18-12-28-29-21(32)20(18)22(23,24)25)13-33-9-6-19(31)30-7-4-16(5-8-30)17-3-2-15(10-26)11-27-17/h2-3,11-12,14,16H,4-9,13H2,1H3,(H,29,32)/t14-/m0/s1
InChIKey	KKDOZDLOVQBEND-AWEZNQCLSA-N
XLogP	2.64
TPSA	121.20 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (CID 146218800) is 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is C[C@@H](COCCC(=O)N1CCC(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?

The InChIKey is KKDOZDLOVQBEND-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-14(34-18-12-28-29-21(32)20(18)22(23,24)25)13-33-9-6-19(31)30-7-4-16(5-8-30)17-3-2-15(10-26)11-27-17/h2-3,11-12,14,16H,4-9,13H2,1H3,(H,29,32)/t14-/m0/s1.

What are the key properties of 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?

6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 479.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).