ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

C23H29F3N6O5 — CID 171673301

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

ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171673301) has the molecular formula C23H29F3N6O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 171673301
• Molecular Formula: C23H29F3N6O5
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.22
• IUPAC Name: ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)[C@@]12CCCN(C(=O)Cc3ccn(C)n3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N6O3.C2HF3O2/c1-3-30-19(29)21-7-4-10-26(18(28)12-17-6-11-25(2)24-17)13-16(21)14-27(15-21)20-22-8-5-9-23-20;3-2(4,5)1(6)7/h5-6,8-9,11,16H,3-4,7,10,12-15H2,1-2H3;(H,6,7)/t16-,21+;/m0./s1
• InChIKey: WNWOPPHZRNGLBN-SWSMCDPZSA-N
• XLogP: 1.69
• TPSA: 130.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 171673301) is ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@]12CCCN(C(=O)Cc3ccn(C)n3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.

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

The InChIKey is WNWOPPHZRNGLBN-SWSMCDPZSA-N. The full InChI is InChI=1S/C21H28N6O3.C2HF3O2/c1-3-30-19(29)21-7-4-10-26(18(28)12-17-6-11-25(2)24-17)13-16(21)14-27(15-21)20-22-8-5-9-23-20;3-2(4,5)1(6)7/h5-6,8-9,11,16H,3-4,7,10,12-15H2,1-2H3;(H,6,7)/t16-,21+;/m0./s1.

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

ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 526.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).