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

C19H27F3N4O5 — CID 127023437

IUPAC(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23;3-2(4,5)1(6)7/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23);(H,6,7)/t13-,17-;/m0./s1
InChIKeyKIUNEHWYNGCKLN-KYLFUZKPSA-N
MW448.44 g/mol
LogP2.13
Rot. Bonds4

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

(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 127023437) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID127023437
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23;3-2(4,5)1(6)7/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23);(H,6,7)/t13-,17-;/m0./s1
InChIKeyKIUNEHWYNGCKLN-KYLFUZKPSA-N
XLogP2.13
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid (CID 127023437) is (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc(N2CCC[C@]3(C(=O)O)CN(C(C)C)C[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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 KIUNEHWYNGCKLN-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-12(2)21-9-13-8-20(14-7-15(24-3)19-11-18-14)6-4-5-17(13,10-21)16(22)23;3-2(4,5)1(6)7/h7,11-13H,4-6,8-10H2,1-3H3,(H,22,23);(H,6,7)/t13-,17-;/m0./s1.
What are the key properties of (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid?
(3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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 448.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(6-methoxypyrimidin-4-yl)-2-propan-2-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 127023437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).