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

C21H23F3N6O4 — CID 150341729

IUPAC6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES[2H]C1([2H])N(C(=O)CCOC[C@H](C)Oc2cn[nH]c(=O)c2C(F)(F)F)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cn2)C1([2H])[2H]
InChIInChI=1S/C21H23F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-9,13H2,1H3,(H,28,32)/t14-/m0/s1/i5D2,6D2,7D2,8D2
InChIKeyGRVSBDZJTMKABW-ZKVKEOJESA-N
MW488.50 g/mol
LogP1.58
Rot. Bonds8

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

6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 150341729) has the molecular formula C21H23F3N6O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID150341729
Molecular FormulaC21H23F3N6O4
Molecular Weight488.50 g/mol
Exact Mass488.22
IUPAC Name6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES[2H]C1([2H])N(C(=O)CCOC[C@H](C)Oc2cn[nH]c(=O)c2C(F)(F)F)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cn2)C1([2H])[2H]
InChIInChI=1S/C21H23F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-9,13H2,1H3,(H,28,32)/t14-/m0/s1/i5D2,6D2,7D2,8D2
InChIKeyGRVSBDZJTMKABW-ZKVKEOJESA-N
XLogP1.58
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218478
6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218800
4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218885
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
4-[1-[3-[4-[5-(aminomethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218947
6-[4-[3-[(2R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-propylamino]propan-2-yl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358154
6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146324698
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161148565
6-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219152
6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219197
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909
6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 174354329

Frequently Asked Questions

What is the IUPAC name of 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 150341729) is 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is [2H]C1([2H])N(C(=O)CCOC[C@H](C)Oc2cn[nH]c(=O)c2C(F)(F)F)C([2H])([2H])C([2H])([2H])N(c2ccc(C#N)cn2)C1([2H])[2H].
What is the InChIKey of 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GRVSBDZJTMKABW-ZKVKEOJESA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-14(34-16-12-27-28-20(32)19(16)21(22,23)24)13-33-9-4-18(31)30-7-5-29(6-8-30)17-3-2-15(10-25)11-26-17/h2-3,11-12,14H,4-9,13H2,1H3,(H,28,32)/t14-/m0/s1/i5D2,6D2,7D2,8D2.
What are the key properties of 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 488.50 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 150341729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).