6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H26F3N7O3 — CID 154826173

IUPAC6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCNC3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H26F3N7O3/c21-20(22,23)18-15(13-27-28-19(18)32)25-4-10-33-9-3-17(31)30-7-5-29(6-8-30)16-2-1-14(11-24)12-26-16/h1-2,12,15,18,25,27H,3-10,13H2,(H,28,32)
InChIKeyJVZMNNCSJCAHJP-UHFFFAOYSA-N
MW469.47 g/mol
LogP-0.22
Rot. Bonds8

About 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826173) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826173
Molecular FormulaC20H26F3N7O3
Molecular Weight469.47 g/mol
Exact Mass469.20
IUPAC Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCNC3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H26F3N7O3/c21-20(22,23)18-15(13-27-28-19(18)32)25-4-10-33-9-3-17(31)30-7-5-29(6-8-30)16-2-1-14(11-24)12-26-16/h1-2,12,15,18,25,27H,3-10,13H2,(H,28,32)
InChIKeyJVZMNNCSJCAHJP-UHFFFAOYSA-N
XLogP-0.22
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]-2-phenylethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826187
6-[4-[3-[(1R,2R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxycyclopentyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826285
6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826191
6-[4-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826192
6-[4-[3-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826390
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]diazinan-3-one
CID 154826180
5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
CID 154826239
5-[[(2S)-1-[3-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826416
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
6-[4-[3-[[(1R)-2-(5-chloro-6-oxodiazinan-4-yl)-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826087
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826173) is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOCCNC3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JVZMNNCSJCAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O3/c21-20(22,23)18-15(13-27-28-19(18)32)25-4-10-33-9-3-17(31)30-7-5-29(6-8-30)16-2-1-14(11-24)12-26-16/h1-2,12,15,18,25,27H,3-10,13H2,(H,28,32).
What are the key properties of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 469.47 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).