6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H26F3N7O2 — CID 171648233

IUPAC6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCN3CCCC(c4cc(C(F)(F)F)c(=O)[nH]n4)C3)CC2)nc1
InChIInChI=1S/C23H26F3N7O2/c24-23(25,26)18-12-19(29-30-22(18)35)17-2-1-6-31(15-17)7-5-21(34)33-10-8-32(9-11-33)20-4-3-16(13-27)14-28-20/h3-4,12,14,17H,1-2,5-11,15H2,(H,30,35)
InChIKeyJHQIBBHQQYHYEY-UHFFFAOYSA-N
MW489.50 g/mol
LogP1.97
Rot. Bonds5

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

6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171648233) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID171648233
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCN3CCCC(c4cc(C(F)(F)F)c(=O)[nH]n4)C3)CC2)nc1
InChIInChI=1S/C23H26F3N7O2/c24-23(25,26)18-12-19(29-30-22(18)35)17-2-1-6-31(15-17)7-5-21(34)33-10-8-32(9-11-33)20-4-3-16(13-27)14-28-20/h3-4,12,14,17H,1-2,5-11,15H2,(H,30,35)
InChIKeyJHQIBBHQQYHYEY-UHFFFAOYSA-N
XLogP1.97
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
CID 171648313
3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648376
6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 171493312
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648207
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
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
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
3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
CID 146219375
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
3-[1-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171648197
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 171648233) is 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCN3CCCC(c4cc(C(F)(F)F)c(=O)[nH]n4)C3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JHQIBBHQQYHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c24-23(25,26)18-12-19(29-30-22(18)35)17-2-1-6-31(15-17)7-5-21(34)33-10-8-32(9-11-33)20-4-3-16(13-27)14-28-20/h3-4,12,14,17H,1-2,5-11,15H2,(H,30,35).
What are the key properties of 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 489.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[3-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]piperidin-1-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171648233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).