6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

C24H27F3N6O3 — CID 146231744

IUPAC6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCOCC(Nc3cn[nH]c(=O)c3C(F)(F)F)C3CC3)CC2)nc1
InChIInChI=1S/C24H27F3N6O3/c25-24(26,27)22-19(13-30-32-23(22)35)31-20(16-2-3-16)14-36-10-7-21(34)33-8-5-17(6-9-33)18-4-1-15(11-28)12-29-18/h1,4,12-13,16-17,20H,2-3,5-10,14H2,(H2,31,32,35)
InChIKeyWNMIGAXLSTTYDK-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.06
Rot. Bonds9

About 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (PubChem CID 146231744) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
PubChem CID146231744
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCOCC(Nc3cn[nH]c(=O)c3C(F)(F)F)C3CC3)CC2)nc1
InChIInChI=1S/C24H27F3N6O3/c25-24(26,27)22-19(13-30-32-23(22)35)31-20(16-2-3-16)14-36-10-7-21(34)33-8-5-17(6-9-33)18-4-1-15(11-28)12-29-18/h1,4,12-13,16-17,20H,2-3,5-10,14H2,(H2,31,32,35)
InChIKeyWNMIGAXLSTTYDK-UHFFFAOYSA-N
XLogP3.06
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (CID 146231744) is 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is N#Cc1ccc(C2CCN(C(=O)CCOCC(Nc3cn[nH]c(=O)c3C(F)(F)F)C3CC3)CC2)nc1.
What is the InChIKey of 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is WNMIGAXLSTTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c25-24(26,27)22-19(13-30-32-23(22)35)31-20(16-2-3-16)14-36-10-7-21(34)33-8-5-17(6-9-33)18-4-1-15(11-28)12-29-18/h1,4,12-13,16-17,20H,2-3,5-10,14H2,(H2,31,32,35).
What are the key properties of 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 504.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[2-cyclopropyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146231744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).