ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

C25H29F4N7O2 — CID 142290686

About ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (PubChem CID 142290686) has the molecular formula C25H29F4N7O2 and a molecular weight of 535.55 g/mol. Its IUPAC name is ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.

Molecular Properties

• Compound Name: ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
• PubChem CID: 142290686
• Molecular Formula: C25H29F4N7O2
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.23
• IUPAC Name: ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
• SMILES: CC.COc1ccc2c(N3CCCCC3)c(C#N)cnc2c1F.O=CN1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C16H16FN3O.C7H7F3N4O.C2H6/c1-21-13-6-5-12-15(14(13)17)19-10-11(9-18)16(12)20-7-3-2-4-8-20;8-7(9,10)6-12-11-5-3-13(4-15)1-2-14(5)6;1-2/h5-6,10H,2-4,7-8H2,1H3;4H,1-3H2;1-2H3
• InChIKey: KYLOPAQGIZYZQF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
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 ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?

The IUPAC name of ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (CID 142290686) is ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.

What is the SMILES notation for ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?

The canonical SMILES for ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is CC.COc1ccc2c(N3CCCCC3)c(C#N)cnc2c1F.O=CN1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?

The InChIKey is KYLOPAQGIZYZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O.C7H7F3N4O.C2H6/c1-21-13-6-5-12-15(14(13)17)19-10-11(9-18)16(12)20-7-3-2-4-8-20;8-7(9,10)6-12-11-5-3-13(4-15)1-2-14(5)6;1-2/h5-6,10H,2-4,7-8H2,1H3;4H,1-3H2;1-2H3.

What are the key properties of ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?

ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde has a molecular weight of 535.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8-fluoro-7-methoxy-4-piperidin-1-ylquinoline-3-carbonitrile;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is sourced from PubChem (CID 142290686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).