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

C21H22F3N7O3 — CID 175827597

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

4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 175827597) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 175827597
• Molecular Formula: C21H22F3N7O3
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.17
• IUPAC Name: 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cnccc1N1CCNCC1C(=O)CC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H22F3N7O3/c22-21(23,24)19-17(11-28-29-20(19)33)30-5-6-34-12-14(30)7-18(32)16-10-27-3-4-31(16)15-1-2-26-9-13(15)8-25/h1-2,9,11,14,16,27H,3-7,10,12H2,(H,29,33)
• InChIKey: PYUWEUFEJKMPIV-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 175827597) is 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cnccc1N1CCNCC1C(=O)CC1COCCN1c1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is PYUWEUFEJKMPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c22-21(23,24)19-17(11-28-29-20(19)33)30-5-6-34-12-14(30)7-18(32)16-10-27-3-4-31(16)15-1-2-26-9-13(15)8-25/h1-2,9,11,14,16,27H,3-7,10,12H2,(H,29,33).

What are the key properties of 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 477.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]morpholin-3-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 175827597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).