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

C21H30F6N4O7 — CID 155863059

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

(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863059) has the molecular formula C21H30F6N4O7 and a molecular weight of 564.48 g/mol. Its IUPAC name is (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863059
• Molecular Formula: C21H30F6N4O7
• Molecular Weight: 564.48 g/mol
• Exact Mass: 564.20
• IUPAC Name: (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O3.2C2HF3O2/c1-19-9-14(8-18-19)10-20-5-3-4-17(16(22)23)13-21(6-7-24-2)12-15(17)11-20;2*3-2(4,5)1(6)7/h8-9,15H,3-7,10-13H2,1-2H3,(H,22,23);2*(H,6,7)/t15-,17-;;/m0../s1
• InChIKey: RFCIWJPFMGTZPT-SVNBKUCYSA-N
• XLogP: 1.93
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155863059) is (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RFCIWJPFMGTZPT-SVNBKUCYSA-N. The full InChI is InChI=1S/C17H28N4O3.2C2HF3O2/c1-19-9-14(8-18-19)10-20-5-3-4-17(16(22)23)13-21(6-7-24-2)12-15(17)11-20;2*3-2(4,5)1(6)7/h8-9,15H,3-7,10-13H2,1-2H3,(H,22,23);2*(H,6,7)/t15-,17-;;/m0../s1.

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

(3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8aR)-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).