N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N8O4 — CID 155835038

About N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835038) has the molecular formula C19H21F3N8O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155835038
• Molecular Formula: C19H21F3N8O4
• Molecular Weight: 482.42 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1nccc1C(=O)NC[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N8O2.C2HF3O2/c1-23-13(4-5-20-23)17(26)18-6-11-9-27-14-8-24(7-12(11)14)16-3-2-15-21-19-10-25(15)22-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9H2,1H3,(H,18,26);(H,6,7)/t11-,12-,14-;/m1./s1
• InChIKey: MLEUHKWNWUVUPA-PGCMWVOQSA-N
• XLogP: 0.37
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.42
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155835038) is N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)NC[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MLEUHKWNWUVUPA-PGCMWVOQSA-N. The full InChI is InChI=1S/C17H20N8O2.C2HF3O2/c1-23-13(4-5-20-23)17(26)18-6-11-9-27-14-8-24(7-12(11)14)16-3-2-15-21-19-10-25(15)22-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9H2,1H3,(H,18,26);(H,6,7)/t11-,12-,14-;/m1./s1.

What are the key properties of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).