N-tert-butyl-1'-(furan-2-ylmethyl)-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N6O4 — CID 171694066

About N-tert-butyl-1'-(furan-2-ylmethyl)-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

N-tert-butyl-1'-(furan-2-ylmethyl)-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 171694066) has the molecular formula C21H29F3N6O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-tert-butyl-1'-(furan-2-ylmethyl)-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-tert-butyl-1'-(furan-2-ylmethyl)-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: 171694066
• Molecular Formula: C21H29F3N6O4
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.22
• IUPAC Name: N-tert-butyl-1'-(furan-2-ylmethyl)-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)NC(C)(C)C)n2CC12CCN(Cc1ccco1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N6O2.C2HF3O2/c1-18(2,3)20-17(26)16-22-21-15-11-23(4)19(13-25(15)16)7-8-24(12-19)10-14-6-5-9-27-14;3-2(4,5)1(6)7/h5-6,9H,7-8,10-13H2,1-4H3,(H,20,26);(H,6,7)
• InChIKey: AJKPBWNNSQSCJZ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 116.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1'-(furan-2-ylmethyl)-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-tert-butyl-1'-(furan-2-ylmethyl)-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 171694066) is N-tert-butyl-1'-(furan-2-ylmethyl)-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-tert-butyl-1'-(furan-2-ylmethyl)-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-tert-butyl-1'-(furan-2-ylmethyl)-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)NC(C)(C)C)n2CC12CCN(Cc1ccco1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-1'-(furan-2-ylmethyl)-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 AJKPBWNNSQSCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.C2HF3O2/c1-18(2,3)20-17(26)16-22-21-15-11-23(4)19(13-25(15)16)7-8-24(12-19)10-14-6-5-9-27-14;3-2(4,5)1(6)7/h5-6,9H,7-8,10-13H2,1-4H3,(H,20,26);(H,6,7).

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

N-tert-butyl-1'-(furan-2-ylmethyl)-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 486.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1'-(furan-2-ylmethyl)-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 171694066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).