6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

C26H37F3N8O3 — CID 177015806

About 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015806) has the molecular formula C26H37F3N8O3 and a molecular weight of 566.63 g/mol. Its IUPAC name is 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 177015806
• Molecular Formula: C26H37F3N8O3
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.29
• IUPAC Name: 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
• SMILES: CN1CCN(CC2CCN(c3ccc(C(=O)O)nn3)CC2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
• InChI: InChI=1S/C16H25N5O2.C10H12F3N3O/c1-19-8-10-20(11-9-19)12-13-4-6-21(7-5-13)15-3-2-14(16(22)23)17-18-15;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-3,13H,4-12H2,1H3,(H,22,23);4-5,7H,1-3,6H2,(H,15,16)
• InChIKey: ORGMZWCZUYXRRW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (CID 177015806) is 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is CN1CCN(CC2CCN(c3ccc(C(=O)O)nn3)CC2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1.

What is the InChIKey of 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is ORGMZWCZUYXRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.C10H12F3N3O/c1-19-8-10-20(11-9-19)12-13-4-6-21(7-5-13)15-3-2-14(16(22)23)17-18-15;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-3,13H,4-12H2,1H3,(H,22,23);4-5,7H,1-3,6H2,(H,15,16).

What are the key properties of 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?

6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 566.63 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).