5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C22H25F3N8O3 — CID 154826149

About 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile

5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 154826149) has the molecular formula C22H25F3N8O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 154826149
• Molecular Formula: C22H25F3N8O3
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.20
• IUPAC Name: 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1ncc(N2CCN(C(=O)CCOC[C@@H]3CCCN3C3=CN=NC(=O)C3C(F)(F)F)CC2)cn1
• InChI: InChI=1S/C22H25F3N8O3/c23-22(24,25)20-17(13-29-30-21(20)35)33-4-1-2-15(33)14-36-9-3-19(34)32-7-5-31(6-8-32)16-11-27-18(10-26)28-12-16/h11-13,15,20H,1-9,14H2/t15-,20?/m0/s1
• InChIKey: AHYLLSUHRURWQY-OOJLDXBWSA-N
• XLogP: 1.88
• TPSA: 127.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 154826149) is 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(N2CCN(C(=O)CCOC[C@@H]3CCCN3C3=CN=NC(=O)C3C(F)(F)F)CC2)cn1.

What is the InChIKey of 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The InChIKey is AHYLLSUHRURWQY-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H25F3N8O3/c23-22(24,25)20-17(13-29-30-21(20)35)33-4-1-2-15(33)14-36-9-3-19(34)32-7-5-31(6-8-32)16-11-27-18(10-26)28-12-16/h11-13,15,20H,1-9,14H2/t15-,20?/m0/s1.

What are the key properties of 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 506.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 154826149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).