2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H24F4N4O5 — CID 155831987

IUPAC2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyOIVCQJNXXLWOIV-CVLQQERVSA-N
MW464.42 g/mol
LogP1.63
Rot. Bonds4

About 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831987) has the molecular formula C19H24F4N4O5 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155831987
Molecular FormulaC19H24F4N4O5
Molecular Weight464.42 g/mol
Exact Mass464.17
IUPAC Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyOIVCQJNXXLWOIV-CVLQQERVSA-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-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97419976
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
CID 97476911
2-[[(3S,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97477500
2-[[(3R,5R)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124786420
(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
1-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830734
1-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155832432
[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155833826
1-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843207
1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155846186
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
1-[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155847556

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155831987) is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OIVCQJNXXLWOIV-CVLQQERVSA-N. The full InChI is InChI=1S/C17H23FN4O3.C2HF3O2/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21;3-2(4,5)1(6)7/h8-9,14H,1-7,10-12H2;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-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-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).