(3aR,8aR)-2-ethyl-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

C18H25F3N4O5 — CID 127023080

IUPAC(3aR,8aR)-2-ethyl-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
SMILESCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22;3-2(4,5)1(6)7/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22);(H,6,7)/t12-,16+;/m1./s1
InChIKeyRCGJBOSPWNJQQU-KKJWGQAZSA-N
MW434.42 g/mol
LogP1.74
Rot. Bonds4

About (3aR,8aR)-2-ethyl-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-ethyl-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 127023080) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is (3aR,8aR)-2-ethyl-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-ethyl-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 CID127023080
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name(3aR,8aR)-2-ethyl-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
SMILESCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22;3-2(4,5)1(6)7/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22);(H,6,7)/t12-,16+;/m1./s1
InChIKeyRCGJBOSPWNJQQU-KKJWGQAZSA-N
XLogP1.74
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-2-ethyl-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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Related Compounds

(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
CID 97386665
(3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 98777288
(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
CID 98777290
(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
(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
1-(6-Methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318062
(3S,4S)-1-(6-methoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063812
1-[4-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840169
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155847699
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849163
(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124804121
(3aS,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 125240775

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-ethyl-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-ethyl-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 127023080) is (3aR,8aR)-2-ethyl-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-ethyl-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-ethyl-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 CCN1C[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-ethyl-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 RCGJBOSPWNJQQU-KKJWGQAZSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22;3-2(4,5)1(6)7/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22);(H,6,7)/t12-,16+;/m1./s1.
What are the key properties of (3aR,8aR)-2-ethyl-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-ethyl-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 434.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-ethyl-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 127023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).