1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 171672821

IUPAC1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCN(C(C)=O)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-12(20)18-6-3-4-15(9-18)5-7-19(10-15)13-8-14(21-2)17-11-16-13;3-2(4,5)1(6)7/h8,11H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyPGDPBUKEUAHJPQ-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.96
Rot. Bonds2

About 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid

1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672821) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171672821
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCN(C(C)=O)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-12(20)18-6-3-4-15(9-18)5-7-19(10-15)13-8-14(21-2)17-11-16-13;3-2(4,5)1(6)7/h8,11H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyPGDPBUKEUAHJPQ-UHFFFAOYSA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171672821) is 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCCN(C(C)=O)C3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PGDPBUKEUAHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-12(20)18-6-3-4-15(9-18)5-7-19(10-15)13-8-14(21-2)17-11-16-13;3-2(4,5)1(6)7/h8,11H,3-7,9-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).