1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H22F4N4O4 — CID 155830952

IUPAC1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CCC2(CN(c3ncc(F)cn3)C2)OC1
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-13-6-18-15(19-7-13)21-10-16(11-21)4-3-12(9-23-16)8-20-5-1-2-14(20)22;3-2(4,5)1(6)7/h6-7,12H,1-5,8-11H2;(H,6,7)
InChIKeyVQIPRBNFMJWDFJ-UHFFFAOYSA-N
MW434.39 g/mol
LogP1.86
Rot. Bonds3

About 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155830952) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155830952
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC Name1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CCC2(CN(c3ncc(F)cn3)C2)OC1
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-13-6-18-15(19-7-13)21-10-16(11-21)4-3-12(9-23-16)8-20-5-1-2-14(20)22;3-2(4,5)1(6)7/h6-7,12H,1-5,8-11H2;(H,6,7)
InChIKeyVQIPRBNFMJWDFJ-UHFFFAOYSA-N
XLogP1.86
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743944
[(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
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
1-[[(7R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 124806812
1-[[(7S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 124806815
1-[[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 131655469
2-[2-[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 133137444
8-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155824363
(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
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206
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;2,2,2-trifluoroacetic acid
CID 155828034

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155830952) is 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CC1CCC2(CN(c3ncc(F)cn3)C2)OC1.
What is the InChIKey of 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQIPRBNFMJWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2.C2HF3O2/c17-13-6-18-15(19-7-13)21-10-16(11-21)4-3-12(9-23-16)8-20-5-1-2-14(20)22;3-2(4,5)1(6)7/h6-7,12H,1-5,8-11H2;(H,6,7).
What are the key properties of 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).