2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C16H21F4N5O3 — CID 155854773

IUPAC2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20FN5O.C2HF3O2/c1-18(2)12(21)7-19-4-3-14(8-19)9-20(10-14)13-16-5-11(15)6-17-13;3-2(4,5)1(6)7/h5-6H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyYRMOATCMBSKKCD-UHFFFAOYSA-N
MW407.37 g/mol
LogP0.85
Rot. Bonds3

About 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155854773) has the molecular formula C16H21F4N5O3 and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155854773
Molecular FormulaC16H21F4N5O3
Molecular Weight407.37 g/mol
Exact Mass407.16
IUPAC Name2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20FN5O.C2HF3O2/c1-18(2)12(21)7-19-4-3-14(8-19)9-20(10-14)13-16-5-11(15)6-17-13;3-2(4,5)1(6)7/h5-6H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyYRMOATCMBSKKCD-UHFFFAOYSA-N
XLogP0.85
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155854773) is 2-[2-(5-fluoropyrimidin-2-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-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCC2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YRMOATCMBSKKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O.C2HF3O2/c1-18(2)12(21)7-19-4-3-14(8-19)9-20(10-14)13-16-5-11(15)6-17-13;3-2(4,5)1(6)7/h5-6H,3-4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 407.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).