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

C16H21F3N4O5 — CID 155846469

IUPAC2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C[C@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-15-13(19)4-10-3-9-6-18(7-11(9)21-10)12-5-14(20-2)17-8-16-12;3-2(4,5)1(6)7/h5,8-11H,3-4,6-7H2,1-2H3,(H,15,19);(H,6,7)/t9-,10+,11+;/m0./s1
InChIKeyUPGUHMJFLLVIJJ-RIAUZDOBSA-N
MW406.36 g/mol
LogP0.85
Rot. Bonds4

About 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155846469) has the molecular formula C16H21F3N4O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155846469
Molecular FormulaC16H21F3N4O5
Molecular Weight406.36 g/mol
Exact Mass406.15
IUPAC Name2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C[C@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O3.C2HF3O2/c1-15-13(19)4-10-3-9-6-18(7-11(9)21-10)12-5-14(20-2)17-8-16-12;3-2(4,5)1(6)7/h5,8-11H,3-4,6-7H2,1-2H3,(H,15,19);(H,6,7)/t9-,10+,11+;/m0./s1
InChIKeyUPGUHMJFLLVIJJ-RIAUZDOBSA-N
XLogP0.85
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2R,3aS,6aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 171695415
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155828919
(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
N-[[(1S,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 155853665
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693181
2-[(2R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97487169
N-[1-(6-methoxypyrimidin-4-yl)azetidin-3-yl]-2,2-dimethylpropanamide
CID 171323466
2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155851872
6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155852896
8-ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
N-[[(3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 155825939
(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 98777397

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155846469) is 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)C[C@H]1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UPGUHMJFLLVIJJ-RIAUZDOBSA-N. The full InChI is InChI=1S/C14H20N4O3.C2HF3O2/c1-15-13(19)4-10-3-9-6-18(7-11(9)21-10)12-5-14(20-2)17-8-16-12;3-2(4,5)1(6)7/h5,8-11H,3-4,6-7H2,1-2H3,(H,15,19);(H,6,7)/t9-,10+,11+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).