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

C21H28F3N7O3 — CID 154826191

IUPAC6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN(CCOC1CNNC(=O)C1C(F)(F)F)CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C21H28F3N7O3/c1-29(10-11-34-16-14-27-28-20(33)19(16)21(22,23)24)5-4-18(32)31-8-6-30(7-9-31)17-3-2-15(12-25)13-26-17/h2-3,13,16,19,27H,4-11,14H2,1H3,(H,28,33)
InChIKeyDJVRFMCIIVRGLK-UHFFFAOYSA-N
MW483.50 g/mol
LogP0.12
Rot. Bonds8

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

6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826191) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826191
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN(CCOC1CNNC(=O)C1C(F)(F)F)CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C21H28F3N7O3/c1-29(10-11-34-16-14-27-28-20(33)19(16)21(22,23)24)5-4-18(32)31-8-6-30(7-9-31)17-3-2-15(12-25)13-26-17/h2-3,13,16,19,27H,4-11,14H2,1H3,(H,28,33)
InChIKeyDJVRFMCIIVRGLK-UHFFFAOYSA-N
XLogP0.12
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-[3-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxypropoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826192
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826173
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-[(2S)-2-(5-bromo-6-oxodiazinan-4-yl)oxypropoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826390
6-[4-[3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218600
5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
CID 154826100
6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826313
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154825749
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-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826056

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826191) is 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CN(CCOC1CNNC(=O)C1C(F)(F)F)CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DJVRFMCIIVRGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-29(10-11-34-16-14-27-28-20(33)19(16)21(22,23)24)5-4-18(32)31-8-6-30(7-9-31)17-3-2-15(12-25)13-26-17/h2-3,13,16,19,27H,4-11,14H2,1H3,(H,28,33).
What are the key properties of 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 483.50 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[methyl-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).