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

C25H24F5N7O2 — CID 166815112

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

7-(2,2-difluoroethoxy)-4-[3-methyl-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 166815112) has the molecular formula C25H24F5N7O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-4-[3-methyl-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-(2,2-difluoroethoxy)-4-[3-methyl-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: 166815112
• Molecular Formula: C25H24F5N7O2
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.19
• IUPAC Name: 7-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
• SMILES: CC1CN(c2c(C#N)cnc3cc(OCC(F)F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C25H24F5N7O2/c1-14-11-35(22-15(9-31)10-32-19-8-16(2-3-18(19)22)39-13-20(26)27)5-4-17(14)23(38)36-6-7-37-21(12-36)33-34-24(37)25(28,29)30/h2-3,8,10,14,17,20H,4-7,11-13H2,1H3
• InChIKey: QSDBLOXKQGMZGU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-4-[3-methyl-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-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (CID 166815112) is 7-(2,2-difluoroethoxy)-4-[3-methyl-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-(2,2-difluoroethoxy)-4-[3-methyl-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-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is CC1CN(c2c(C#N)cnc3cc(OCC(F)F)ccc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 7-(2,2-difluoroethoxy)-4-[3-methyl-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 QSDBLOXKQGMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O2/c1-14-11-35(22-15(9-31)10-32-19-8-16(2-3-18(19)22)39-13-20(26)27)5-4-17(14)23(38)36-6-7-37-21(12-36)33-34-24(37)25(28,29)30/h2-3,8,10,14,17,20H,4-7,11-13H2,1H3.

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

7-(2,2-difluoroethoxy)-4-[3-methyl-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 549.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-difluoroethoxy)-4-[3-methyl-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 166815112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).