(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155832539

IUPAC(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@]2(CN(c3ncc(C)cn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-8-17-15(18-9-12)20-10-13(2)16(11-20)4-5-19(14(16)21)6-7-22-3;3-2(4,5)1(6)7/h8-9,13H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyFNUOWIKEAQQHJE-OALZAMAHSA-N
MW418.42 g/mol
LogP1.74
Rot. Bonds4

About (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155832539) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155832539
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@]2(CN(c3ncc(C)cn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-8-17-15(18-9-12)20-10-13(2)16(11-20)4-5-19(14(16)21)6-7-22-3;3-2(4,5)1(6)7/h8-9,13H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyFNUOWIKEAQQHJE-OALZAMAHSA-N
XLogP1.74
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155832539) is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is COCCN1CC[C@]2(CN(c3ncc(C)cn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FNUOWIKEAQQHJE-OALZAMAHSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-12-8-17-15(18-9-12)20-10-13(2)16(11-20)4-5-19(14(16)21)6-7-22-3;3-2(4,5)1(6)7/h8-9,13H,4-7,10-11H2,1-3H3;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).