7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile

C26H28F3N7O2 — CID 134264149

About 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile

7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (PubChem CID 134264149) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 134264149
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
• SMILES: CC(C)COc1ccc2c(N3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)c(C#N)cnc2c1
• InChI: InChI=1S/C26H28F3N7O2/c1-16(2)15-38-19-3-4-20-21(11-19)31-13-18(12-30)23(20)34-7-5-17(6-8-34)24(37)35-9-10-36-22(14-35)32-33-25(36)26(27,28)29/h3-4,11,13,16-17H,5-10,14-15H2,1-2H3
• InChIKey: CWMMMKFNYRCWIL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile?

The IUPAC name of 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (CID 134264149) is 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile?

The canonical SMILES for 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is CC(C)COc1ccc2c(N3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)c(C#N)cnc2c1.

What is the InChIKey of 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile?

The InChIKey is CWMMMKFNYRCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16(2)15-38-19-3-4-20-21(11-19)31-13-18(12-30)23(20)34-7-5-17(6-8-34)24(37)35-9-10-36-22(14-35)32-33-25(36)26(27,28)29/h3-4,11,13,16-17H,5-10,14-15H2,1-2H3.

What are the key properties of 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile?

7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 527.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methylpropoxy)-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 134264149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).