N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C26H28F4N6O3 — CID 171692881

About N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171692881) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171692881
• Molecular Formula: C26H28F4N6O3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1Cc2nnc(C(=O)NCc3ccccc3)n2CC12CCN(Cc1cccc(F)c1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27FN6O.C2HF3O2/c1-29-15-21-27-28-22(23(32)26-13-18-6-3-2-4-7-18)31(21)17-24(29)10-11-30(16-24)14-19-8-5-9-20(25)12-19;3-2(4,5)1(6)7/h2-9,12H,10-11,13-17H2,1H3,(H,26,32);(H,6,7)
• InChIKey: NHWQWFGTGDZCFK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171692881) is N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid is CN1Cc2nnc(C(=O)NCc3ccccc3)n2CC12CCN(Cc1cccc(F)c1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NHWQWFGTGDZCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O.C2HF3O2/c1-29-15-21-27-28-22(23(32)26-13-18-6-3-2-4-7-18)31(21)17-24(29)10-11-30(16-24)14-19-8-5-9-20(25)12-19;3-2(4,5)1(6)7/h2-9,12H,10-11,13-17H2,1H3,(H,26,32);(H,6,7).

What are the key properties of N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1'-[(3-fluorophenyl)methyl]-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).