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

C24H23ClF3N7O — CID 134264121

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

6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (PubChem CID 134264121) has the molecular formula C24H23ClF3N7O and a molecular weight of 517.94 g/mol. Its IUPAC name is 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
• PubChem CID: 134264121
• Molecular Formula: C24H23ClF3N7O
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.16
• IUPAC Name: 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
• SMILES: CC1(C)CN(C(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)Cc2nnc(C(F)(F)F)n21
• InChI: InChI=1S/C24H23ClF3N7O/c1-23(2)13-34(12-19-31-32-22(35(19)23)24(26,27)28)21(36)14-5-7-33(8-6-14)20-15(10-29)11-30-18-4-3-16(25)9-17(18)20/h3-4,9,11,14H,5-8,12-13H2,1-2H3
• InChIKey: WGFLGOJQWYDDGK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (CID 134264121) is 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is CC1(C)CN(C(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)Cc2nnc(C(F)(F)F)n21.

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

The InChIKey is WGFLGOJQWYDDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O/c1-23(2)13-34(12-19-31-32-22(35(19)23)24(26,27)28)21(36)14-5-7-33(8-6-14)20-15(10-29)11-30-18-4-3-16(25)9-17(18)20/h3-4,9,11,14H,5-8,12-13H2,1-2H3.

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

6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 517.94 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 134264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).