2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155827544

IUPAC2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-8-13(7-18-19)9-20-10-15-14(12-23-16(15)11-20)6-17(22)21-4-2-3-5-24-21;3-2(4,5)1(6)7/h7-8,14-16H,2-6,9-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyULWMEXMMNYRBEU-FUQNERGOSA-N
MW448.44 g/mol
LogP1.44
Rot. Bonds4

About 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827544) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155827544
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-8-13(7-18-19)9-20-10-15-14(12-23-16(15)11-20)6-17(22)21-4-2-3-5-24-21;3-2(4,5)1(6)7/h7-8,14-16H,2-6,9-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyULWMEXMMNYRBEU-FUQNERGOSA-N
XLogP1.44
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155827544) is 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ULWMEXMMNYRBEU-FUQNERGOSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-19-8-13(7-18-19)9-20-10-15-14(12-23-16(15)11-20)6-17(22)21-4-2-3-5-24-21;3-2(4,5)1(6)7/h7-8,14-16H,2-6,9-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).