6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H22F3N7O3 — CID 154825769

IUPAC6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CC3COCCN3C3=CN=NC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H22F3N7O3/c22-21(23,24)19-16(12-27-28-20(19)33)31-7-8-34-13-15(31)9-18(32)30-5-3-29(4-6-30)17-2-1-14(10-25)11-26-17/h1-2,11-12,15,19H,3-9,13H2
InChIKeyHGPOBZPAWUVROS-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.71
Rot. Bonds4

About 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825769) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825769
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CC3COCCN3C3=CN=NC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H22F3N7O3/c22-21(23,24)19-16(12-27-28-20(19)33)31-7-8-34-13-15(31)9-18(32)30-5-3-29(4-6-30)17-2-1-14(10-25)11-26-17/h1-2,11-12,15,19H,3-9,13H2
InChIKeyHGPOBZPAWUVROS-UHFFFAOYSA-N
XLogP1.71
TPSA114.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825769) is 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CC3COCCN3C3=CN=NC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HGPOBZPAWUVROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c22-21(23,24)19-16(12-27-28-20(19)33)31-7-8-34-13-15(31)9-18(32)30-5-3-29(4-6-30)17-2-1-14(10-25)11-26-17/h1-2,11-12,15,19H,3-9,13H2.
What are the key properties of 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 477.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).