2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C17H22F4N4O5 — CID 155838279

IUPAC2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15;3-2(4,5)1(6)7/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21);(H,6,7)/t10-,12-,13+;/m0./s1
InChIKeyNNHIAGZYSSKGOX-MXDHMJAMSA-N
MW438.38 g/mol
LogP1.00
Rot. Bonds6

About 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155838279) has the molecular formula C17H22F4N4O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155838279
Molecular FormulaC17H22F4N4O5
Molecular Weight438.38 g/mol
Exact Mass438.15
IUPAC Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15;3-2(4,5)1(6)7/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21);(H,6,7)/t10-,12-,13+;/m0./s1
InChIKeyNNHIAGZYSSKGOX-MXDHMJAMSA-N
XLogP1.00
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023427
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
(2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760183
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97474860
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97476291
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
CID 97476302
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97477067
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486713
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486805
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97486999

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155838279) is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NNHIAGZYSSKGOX-MXDHMJAMSA-N. The full InChI is InChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15;3-2(4,5)1(6)7/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21);(H,6,7)/t10-,12-,13+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).