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

C21H30F6N4O6 — CID 155826597

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

(3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826597) has the molecular formula C21H30F6N4O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826597
• Molecular Formula: C21H30F6N4O6
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.21
• IUPAC Name: (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1C[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/C17H28N4O2.2C2HF3O2/c1-13(2)21-11-15-10-20(9-14-7-18-19(3)8-14)6-4-5-17(15,12-21)16(22)23;2*3-2(4,5)1(6)7/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,22,23);2*(H,6,7)/t15-,17-;;/m0../s1
• InChIKey: LFMHAXVBWUNMEO-SVNBKUCYSA-N
• XLogP: 2.69
• TPSA: 136.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155826597) is (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)N1C[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)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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 LFMHAXVBWUNMEO-SVNBKUCYSA-N. The full InChI is InChI=1S/C17H28N4O2.2C2HF3O2/c1-13(2)21-11-15-10-20(9-14-7-18-19(3)8-14)6-4-5-17(15,12-21)16(22)23;2*3-2(4,5)1(6)7/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,22,23);2*(H,6,7)/t15-,17-;;/m0../s1.

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

(3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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 548.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-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 155826597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).