7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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

C24H21F6N7O2 — CID 134264145

About 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 134264145) has the molecular formula C24H21F6N7O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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: 134264145
• Molecular Formula: C24H21F6N7O2
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.17
• IUPAC Name: 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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: C[C@@H]1CN(c2c(C#N)cnc3c(F)c(OC(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C24H21F6N7O2/c1-12-10-35(20-13(8-31)9-32-19-15(20)2-3-16(18(19)25)39-23(26)27)5-4-14(12)21(38)36-6-7-37-17(11-36)33-34-22(37)24(28,29)30/h2-3,9,12,14,23H,4-7,10-11H2,1H3/t12-,14+/m1/s1
• InChIKey: ZLIBVJZEMZSXTC-OCCSQVGLSA-N
• XLogP: 3.96
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 134264145) is 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 C[C@@H]1CN(c2c(C#N)cnc3c(F)c(OC(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 ZLIBVJZEMZSXTC-OCCSQVGLSA-N. The full InChI is InChI=1S/C24H21F6N7O2/c1-12-10-35(20-13(8-31)9-32-19-15(20)2-3-16(18(19)25)39-23(26)27)5-4-14(12)21(38)36-6-7-37-17(11-36)33-34-22(37)24(28,29)30/h2-3,9,12,14,23H,4-7,10-11H2,1H3/t12-,14+/m1/s1.

What are the key properties of 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 553.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethoxy)-8-fluoro-4-[(3S,4S)-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 134264145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).