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

C19H27F3N4O6 — CID 127023079

IUPAC(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23;3-2(4,5)1(6)7/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23);(H,6,7)/t13-,17+;/m1./s1
InChIKeyQIZLDWGUFRJGMY-YNDBEVAQSA-N
MW464.44 g/mol
LogP1.37
Rot. Bonds6

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

(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 127023079) has the molecular formula C19H27F3N4O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID127023079
Molecular FormulaC19H27F3N4O6
Molecular Weight464.44 g/mol
Exact Mass464.19
IUPAC Name(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23;3-2(4,5)1(6)7/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23);(H,6,7)/t13-,17+;/m1./s1
InChIKeyQIZLDWGUFRJGMY-YNDBEVAQSA-N
XLogP1.37
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (CID 127023079) is (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QIZLDWGUFRJGMY-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H26N4O4.C2HF3O2/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23;3-2(4,5)1(6)7/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23);(H,6,7)/t13-,17+;/m1./s1.
What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?
(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 464.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-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 127023079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).