2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C17H22F4N4O5 — CID 155830362

IUPAC2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-13(21)4-15-9-20(7-11(15)8-23-10-15)14-18-5-12(16)6-19-14;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,17,21);(H,6,7)/t11-,15+;/m1./s1
InChIKeyCHELAJSFBZGMTE-BTAXJDQBSA-N
MW438.38 g/mol
LogP0.85
Rot. Bonds6

About 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155830362) has the molecular formula C17H22F4N4O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155830362
Molecular FormulaC17H22F4N4O5
Molecular Weight438.38 g/mol
Exact Mass438.15
IUPAC Name2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-13(21)4-15-9-20(7-11(15)8-23-10-15)14-18-5-12(16)6-19-14;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,17,21);(H,6,7)/t11-,15+;/m1./s1
InChIKeyCHELAJSFBZGMTE-BTAXJDQBSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742782
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022368
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
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 127023432
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023433
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide
CID 97475581
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97476287
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 97483415
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 124231862
2-[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide
CID 124789819
2-[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 124793317
2-[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 125220209

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155830362) is 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHELAJSFBZGMTE-BTAXJDQBSA-N. The full InChI is InChI=1S/C15H21FN4O3.C2HF3O2/c1-22-3-2-17-13(21)4-15-9-20(7-11(15)8-23-10-15)14-18-5-12(16)6-19-14;3-2(4,5)1(6)7/h5-6,11H,2-4,7-10H2,1H3,(H,17,21);(H,6,7)/t11-,15+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).