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

C19H25F3N4O6 — CID 155832364

IUPAC2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O4.C2HF3O2/c1-23-16-7-15(18-11-19-16)20-8-13-12(10-24-14(13)9-20)6-17(22)21-4-2-3-5-25-21;3-2(4,5)1(6)7/h7,11-14H,2-6,8-10H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyXPAQNGMAVZVDHE-SOIKFHLCSA-N
MW462.43 g/mol
LogP1.51
Rot. Bonds4

About 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-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 155832364) has the molecular formula C19H25F3N4O6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155832364
Molecular FormulaC19H25F3N4O6
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Name2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O4.C2HF3O2/c1-23-16-7-15(18-11-19-16)20-8-13-12(10-24-14(13)9-20)6-17(22)21-4-2-3-5-25-21;3-2(4,5)1(6)7/h7,11-14H,2-6,8-10H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyXPAQNGMAVZVDHE-SOIKFHLCSA-N
XLogP1.51
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(3aS,4S,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97362879
[(3aS,4R,7aS)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365009
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024005
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
(2S,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155828050
(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155832932
(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155837226
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838305
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838314
1-[4-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840169

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155832364) is 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3[C@@H](CC(=O)N4CCCCO4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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 XPAQNGMAVZVDHE-SOIKFHLCSA-N. The full InChI is InChI=1S/C17H24N4O4.C2HF3O2/c1-23-16-7-15(18-11-19-16)20-8-13-12(10-24-14(13)9-20)6-17(22)21-4-2-3-5-25-21;3-2(4,5)1(6)7/h7,11-14H,2-6,8-10H2,1H3;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-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 462.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-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 155832364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).