2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H24F4N4O5 — CID 155846641

IUPAC2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-11-17(12-22)7-14(3-6-25-17)24-10-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7)
InChIKeyHBAUQLHOFFSZMK-UHFFFAOYSA-N
MW464.42 g/mol
LogP1.63
Rot. Bonds4

About 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155846641) has the molecular formula C19H24F4N4O5 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155846641
Molecular FormulaC19H24F4N4O5
Molecular Weight464.42 g/mol
Exact Mass464.17
IUPAC Name2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-11-17(12-22)7-14(3-6-25-17)24-10-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7)
InChIKeyHBAUQLHOFFSZMK-UHFFFAOYSA-N
XLogP1.63
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
CID 118743024
2-[[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785538
2-[[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785539
2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 124785922
2-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 124785923
2-[[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124811412
2-[[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124811413
2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 131645408
2-[[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131655885
2-[2-[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 133137444
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825284
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830363

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155846641) is 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COC1CCOC2(C1)CN(c1ncc(F)cn1)C2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HBAUQLHOFFSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-11-17(12-22)7-14(3-6-25-17)24-10-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7).
What are the key properties of 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).