ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

C30H31F3N6O2 — CID 129023687

About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (PubChem CID 129023687) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
• PubChem CID: 129023687
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C30H31F3N6O2/c1-4-41-29(40)24-15-23(20-8-9-25(36-17-20)39-12-10-19(16-34)11-13-39)26(27(35)18(2)3)28(38-24)37-22-7-5-6-21(14-22)30(31,32)33/h5-9,14-15,17-19,35H,4,10-13H2,1-3H3,(H,37,38)/b35-27+
• InChIKey: ABWCDNVWAXIMTF-ROMHNNFLSA-N
• XLogP: 6.85
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (CID 129023687) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

The InChIKey is ABWCDNVWAXIMTF-ROMHNNFLSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-4-41-29(40)24-15-23(20-8-9-25(36-17-20)39-12-10-19(16-34)11-13-39)26(27(35)18(2)3)28(38-24)37-22-7-5-6-21(14-22)30(31,32)33/h5-9,14-15,17-19,35H,4,10-13H2,1-3H3,(H,37,38)/b35-27+.

What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is sourced from PubChem (CID 129023687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).