N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide

C23H23F3N8O2S — CID 58334011

About N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide

N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide (PubChem CID 58334011) has the molecular formula C23H23F3N8O2S and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide
• PubChem CID: 58334011
• Molecular Formula: C23H23F3N8O2S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCNC(=O)c3ccccn3)nc2s1
• InChI: InChI=1S/C23H23F3N8O2S/c1-2-5-14-12-15-18(33-9-10-34-17(13-33)31-32-21(34)23(24,25)26)29-22(30-20(15)37-14)36-11-8-28-19(35)16-6-3-4-7-27-16/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,28,35)
• InChIKey: FDMCQHMMWRFQSA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide (CID 58334011) is N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCNC(=O)c3ccccn3)nc2s1.

What is the InChIKey of N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide?

The InChIKey is FDMCQHMMWRFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2S/c1-2-5-14-12-15-18(33-9-10-34-17(13-33)31-32-21(34)23(24,25)26)29-22(30-20(15)37-14)36-11-8-28-19(35)16-6-3-4-7-27-16/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,28,35).

What are the key properties of N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide?

N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide is sourced from PubChem (CID 58334011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).