2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H24F3N5O4 — CID 155835496

IUPAC2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCN(CC(=O)N(C)C)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)7-19-5-4-15(8-19)9-20(10-15)12-6-13(22-3)17-11-16-12;3-2(4,5)1(6)7/h6,11H,4-5,7-10H2,1-3H3;(H,6,7)
InChIKeyPUSAJPIMRPUNBC-UHFFFAOYSA-N
MW419.40 g/mol
LogP0.72
Rot. Bonds4

About 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155835496) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155835496
Molecular FormulaC17H24F3N5O4
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC Name2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCN(CC(=O)N(C)C)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)7-19-5-4-15(8-19)9-20(10-15)12-6-13(22-3)17-11-16-12;3-2(4,5)1(6)7/h6,11H,4-5,7-10H2,1-3H3;(H,6,7)
InChIKeyPUSAJPIMRPUNBC-UHFFFAOYSA-N
XLogP0.72
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155835496) is 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CCN(CC(=O)N(C)C)C3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PUSAJPIMRPUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)7-19-5-4-15(8-19)9-20(10-15)12-6-13(22-3)17-11-16-12;3-2(4,5)1(6)7/h6,11H,4-5,7-10H2,1-3H3;(H,6,7).
What are the key properties of 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).