(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;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 171687927

IUPAC(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;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,15H,3-7,10-13H2,1-2H3,(H,22,23);(H,6,7)/t15-,17-;/m0./s1
InChIKeyONPZVAPZBXVKHN-NBLXOJGSSA-N
MW450.46 g/mol
LogP1.30
Rot. Bonds6

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;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;2,2,2-trifluoroacetic acid (PubChem CID 171687927) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 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;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;2,2,2-trifluoroacetic acid
PubChem CID171687927
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
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;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,15H,3-7,10-13H2,1-2H3,(H,22,23);(H,6,7)/t15-,17-;/m0./s1
InChIKeyONPZVAPZBXVKHN-NBLXOJGSSA-N
XLogP1.30
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;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;2,2,2-trifluoroacetic acid (CID 171687927) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is ONPZVAPZBXVKHN-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,15H,3-7,10-13H2,1-2H3,(H,22,23);(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).