(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 127021434

About (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid

(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 127021434) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 127021434
• Molecular Formula: C21H25F3N4O5
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.18
• IUPAC Name: (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCC[C@]3(C(=O)O)CN(c4ncccn4)C[C@@H]3C2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O3.C2HF3O2/c1-14-4-5-16(26-14)12-22-9-2-6-19(17(24)25)13-23(11-15(19)10-22)18-20-7-3-8-21-18;3-2(4,5)1(6)7/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,24,25);(H,6,7)/t15-,19-;/m0./s1
• InChIKey: HVKZFEWDUYQTID-GIDGLZBFSA-N
• XLogP: 2.81
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (CID 127021434) is (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC[C@]3(C(=O)O)CN(c4ncccn4)C[C@@H]3C2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HVKZFEWDUYQTID-GIDGLZBFSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-14-4-5-16(26-14)12-22-9-2-6-19(17(24)25)13-23(11-15(19)10-22)18-20-7-3-8-21-18;3-2(4,5)1(6)7/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,24,25);(H,6,7)/t15-,19-;/m0./s1.

What are the key properties of (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?

(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).