4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde

C25H29F3N8O — CID 174585936

About 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde

4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde (PubChem CID 174585936) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde
• PubChem CID: 174585936
• Molecular Formula: C25H29F3N8O
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde
• SMILES: CC1CN(Cc2cn[nH]c2-c2ccc(N3CCNC(C=O)C3)nc2)CCN1c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C25H29F3N8O/c1-17-13-34(8-9-36(17)23-5-3-20(12-31-23)25(26,27)28)14-19-11-32-33-24(19)18-2-4-22(30-10-18)35-7-6-29-21(15-35)16-37/h2-5,10-12,16-17,21,29H,6-9,13-15H2,1H3,(H,32,33)
• InChIKey: DUUWQNFPTYJOGA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde?

The IUPAC name of 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde (CID 174585936) is 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde.

What is the SMILES notation for 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde?

The canonical SMILES for 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde is CC1CN(Cc2cn[nH]c2-c2ccc(N3CCNC(C=O)C3)nc2)CCN1c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde?

The InChIKey is DUUWQNFPTYJOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O/c1-17-13-34(8-9-36(17)23-5-3-20(12-31-23)25(26,27)28)14-19-11-32-33-24(19)18-2-4-22(30-10-18)35-7-6-29-21(15-35)16-37/h2-5,10-12,16-17,21,29H,6-9,13-15H2,1H3,(H,32,33).

What are the key properties of 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde?

4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde has a molecular weight of 514.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174585936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).