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

C26H29F3N6O5 — CID 171693101

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

methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171693101) has the molecular formula C26H29F3N6O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 171693101
• Molecular Formula: C26H29F3N6O5
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.22
• IUPAC Name: methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)N1Cc2nnc(-c3ccc(OC)cc3)n2C2(CCN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N6O3.C2HF3O2/c1-32-20-7-5-19(6-8-20)22-27-26-21-16-29(23(31)33-2)17-24(30(21)22)9-12-28(13-10-24)15-18-4-3-11-25-14-18;3-2(4,5)1(6)7/h3-8,11,14H,9-10,12-13,15-17H2,1-2H3;(H,6,7)
• InChIKey: XWGDTHLQYPUDIT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid (CID 171693101) is methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)N1Cc2nnc(-c3ccc(OC)cc3)n2C2(CCN(Cc3cccnc3)CC2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is XWGDTHLQYPUDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C2HF3O2/c1-32-20-7-5-19(6-8-20)22-27-26-21-16-29(23(31)33-2)17-24(30(21)22)9-12-28(13-10-24)15-18-4-3-11-25-14-18;3-2(4,5)1(6)7/h3-8,11,14H,9-10,12-13,15-17H2,1-2H3;(H,6,7).

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

methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 562.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).