(3aS,8aR)-2-acetyl-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

C18H25F3N4O5 — CID 155848891

IUPAC(3aS,8aR)-2-acetyl-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
SMILESCC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-12(21)20-10-14-9-19(8-13-6-17-18(2)7-13)5-3-4-16(14,11-20)15(22)23;3-2(4,5)1(6)7/h6-7,14H,3-5,8-11H2,1-2H3,(H,22,23);(H,6,7)/t14-,16-;/m0./s1
InChIKeyCQPGVPVJLWDCMI-DMLYUBSXSA-N
MW434.42 g/mol
LogP1.20
Rot. Bonds3

About (3aS,8aR)-2-acetyl-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-acetyl-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 155848891) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is (3aS,8aR)-2-acetyl-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-acetyl-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 CID155848891
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name(3aS,8aR)-2-acetyl-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
SMILESCC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-12(21)20-10-14-9-19(8-13-6-17-18(2)7-13)5-3-4-16(14,11-20)15(22)23;3-2(4,5)1(6)7/h6-7,14H,3-5,8-11H2,1-2H3,(H,22,23);(H,6,7)/t14-,16-;/m0./s1
InChIKeyCQPGVPVJLWDCMI-DMLYUBSXSA-N
XLogP1.20
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,8aR)-2-acetyl-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-acetyl-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-acetyl-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 155848891) is (3aS,8aR)-2-acetyl-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-acetyl-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-acetyl-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 CC(=O)N1C[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-acetyl-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 CQPGVPVJLWDCMI-DMLYUBSXSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-12(21)20-10-14-9-19(8-13-6-17-18(2)7-13)5-3-4-16(14,11-20)15(22)23;3-2(4,5)1(6)7/h6-7,14H,3-5,8-11H2,1-2H3,(H,22,23);(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (3aS,8aR)-2-acetyl-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-acetyl-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 434.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-acetyl-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 155848891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).