(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C25H38F3N5O4 — CID 155835924

About (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835924) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155835924
• Molecular Formula: C25H38F3N5O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.29
• IUPAC Name: (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H37N5O2.C2HF3O2/c1-25(2)22(30)23-9-6-10-28(21(29)11-18-7-4-5-8-18)16-20(23)15-27(17-23)14-19-12-24-26(3)13-19;3-2(4,5)1(6)7/h12-13,18,20H,4-11,14-17H2,1-3H3;(H,6,7)/t20-,23+;/m1./s1
• InChIKey: LTLNAOLRZRXWBG-ZOLWKPHLSA-N
• XLogP: 2.76
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 155835924) is (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LTLNAOLRZRXWBG-ZOLWKPHLSA-N. The full InChI is InChI=1S/C23H37N5O2.C2HF3O2/c1-25(2)22(30)23-9-6-10-28(21(29)11-18-7-4-5-8-18)16-20(23)15-27(17-23)14-19-12-24-26(3)13-19;3-2(4,5)1(6)7/h12-13,18,20H,4-11,14-17H2,1-3H3;(H,6,7)/t20-,23+;/m1./s1.

What are the key properties of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).