[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 155869316

IUPAC[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(C1)CN(C(=O)c1ncc(OC)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-15(9-18)10-19(11-15)14(20)13-16-7-12(22-2)8-17-13;3-2(4,5)1(6)7/h7-8H,3-6,9-11H2,1-2H3;(H,6,7)
InChIKeyLYMCFVSRMTYTLL-UHFFFAOYSA-N
MW420.39 g/mol
LogP0.91
Rot. Bonds5

About [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869316) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155869316
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(C1)CN(C(=O)c1ncc(OC)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-15(9-18)10-19(11-15)14(20)13-16-7-12(22-2)8-17-13;3-2(4,5)1(6)7/h7-8H,3-6,9-11H2,1-2H3;(H,6,7)
InChIKeyLYMCFVSRMTYTLL-UHFFFAOYSA-N
XLogP0.91
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155869316) is [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCC2(C1)CN(C(=O)c1ncc(OC)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LYMCFVSRMTYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-18-4-3-15(9-18)10-19(11-15)14(20)13-16-7-12(22-2)8-17-13;3-2(4,5)1(6)7/h7-8H,3-6,9-11H2,1-2H3;(H,6,7).
What are the key properties of [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).