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

C22H25F3N6O4 — CID 146218417

IUPAC6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC[C@H](C)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N6O4/c1-14(34-13-15(2)35-17-12-28-29-21(33)20(17)22(23,24)25)9-19(32)31-7-5-30(6-8-31)18-4-3-16(10-26)11-27-18/h3-4,11-12,14-15H,5-9,13H2,1-2H3,(H,29,33)/t14-,15-/m0/s1
InChIKeyPDZSJALIDYKTHN-GJZGRUSLSA-N
MW494.47 g/mol
LogP1.97
Rot. Bonds8

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

6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218417) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218417
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC[C@H](C)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N6O4/c1-14(34-13-15(2)35-17-12-28-29-21(33)20(17)22(23,24)25)9-19(32)31-7-5-30(6-8-31)18-4-3-16(10-26)11-27-18/h3-4,11-12,14-15H,5-9,13H2,1-2H3,(H,29,33)/t14-,15-/m0/s1
InChIKeyPDZSJALIDYKTHN-GJZGRUSLSA-N
XLogP1.97
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218417) is 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H](CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OC[C@H](C)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PDZSJALIDYKTHN-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-14(34-13-15(2)35-17-12-28-29-21(33)20(17)22(23,24)25)9-19(32)31-7-5-30(6-8-31)18-4-3-16(10-26)11-27-18/h3-4,11-12,14-15H,5-9,13H2,1-2H3,(H,29,33)/t14-,15-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 494.47 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).