methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

C27H27F7N6O6 — CID 155844722

About methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844722) has the molecular formula C27H27F7N6O6 and a molecular weight of 664.54 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844722
• Molecular Formula: C27H27F7N6O6
• Molecular Weight: 664.54 g/mol
• Exact Mass: 664.19
• IUPAC Name: methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25FN6O2.2C2HF3O2/c1-32-22(31)29-15-20-26-27-21(17-5-7-18(24)8-6-17)30(20)23(16-29)9-12-28(13-10-23)14-19-4-2-3-11-25-19;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12-16H2,1H3;2*(H,6,7)
• InChIKey: ACCJIEFLAGYJPS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 150.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155844722) is methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ACCJIEFLAGYJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2.2C2HF3O2/c1-32-22(31)29-15-20-26-27-21(17-5-7-18(24)8-6-17)30(20)23(16-29)9-12-28(13-10-23)14-19-4-2-3-11-25-19;2*3-2(4,5)1(6)7/h2-8,11H,9-10,12-16H2,1H3;2*(H,6,7).

What are the key properties of methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?

methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 664.54 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).