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

C22H24F3N5O4 — CID 154826398

IUPAC6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCC(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F
InChIInChI=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/h2-3,11-12,14,16,20H,4-9,13H2,1H3/t14-,20?/m0/s1
InChIKeyQBHFBJBPQVYPMY-PVCZSOGJSA-N
MW479.46 g/mol
LogP3.48
Rot. Bonds8

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

6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (PubChem CID 154826398) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
PubChem CID154826398
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESC[C@@H](COCCC(=O)N1CCC(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F
InChIInChI=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/h2-3,11-12,14,16,20H,4-9,13H2,1H3/t14-,20?/m0/s1
InChIKeyQBHFBJBPQVYPMY-PVCZSOGJSA-N
XLogP3.48
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (CID 154826398) is 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is C[C@@H](COCCC(=O)N1CCC(c2ccc(C#N)cn2)CC1)OC1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is QBHFBJBPQVYPMY-PVCZSOGJSA-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/h2-3,11-12,14,16,20H,4-9,13H2,1H3/t14-,20?/m0/s1.
What are the key properties of 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 479.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[(2S)-2-[[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).