2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O6 — CID 155865136

IUPAC2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O4.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)9-14(4-7-26-18)25-10-17(23)21-5-2-3-6-21;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7)
InChIKeyIBSOERSTSLXCDM-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.50
Rot. Bonds5

About 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865136) has the molecular formula C20H27F3N4O6 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[[2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155865136
Molecular FormulaC20H27F3N4O6
Molecular Weight476.45 g/mol
Exact Mass476.19
IUPAC Name2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O4.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)9-14(4-7-26-18)25-10-17(23)21-5-2-3-6-21;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7)
InChIKeyIBSOERSTSLXCDM-UHFFFAOYSA-N
XLogP1.50
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(6-methoxypyrimidin-4-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

3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155833207
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155837206
(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155837699
3-(Cyclopropylmethoxy)-9-(6-methoxypyrimidin-4-yl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155840562
2-[[2-[6-(Dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844508
(5R,7R)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849259
8-Ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid
CID 155856243
2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155861508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155865136) is 2-[[2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IBSOERSTSLXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)9-14(4-7-26-18)25-10-17(23)21-5-2-3-6-21;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7).
What are the key properties of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-(6-methoxypyrimidin-4-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 476.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxypyrimidin-4-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 155865136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).