[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H20F4N4O3S — CID 155828247

IUPAC[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(c3ncc(F)cn3)CC2)C1
InChIInChI=1S/C17H19FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)21-5-2-17(3-6-21)4-7-22(12-17)15(23)13-1-8-24-11-13;3-2(4,5)1(6)7/h1,8-11H,2-7,12H2;(H,6,7)
InChIKeyFTDYCZRGMNFKAW-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.44
Rot. Bonds2

About [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828247) has the molecular formula C19H20F4N4O3S and a molecular weight of 460.45 g/mol. Its IUPAC name is [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828247
Molecular FormulaC19H20F4N4O3S
Molecular Weight460.45 g/mol
Exact Mass460.12
IUPAC Name[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(c3ncc(F)cn3)CC2)C1
InChIInChI=1S/C17H19FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)21-5-2-17(3-6-21)4-7-22(12-17)15(23)13-1-8-24-11-13;3-2(4,5)1(6)7/h1,8-11H,2-7,12H2;(H,6,7)
InChIKeyFTDYCZRGMNFKAW-UHFFFAOYSA-N
XLogP3.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828247) is [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(c3ncc(F)cn3)CC2)C1.
What is the InChIKey of [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FTDYCZRGMNFKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)21-5-2-17(3-6-21)4-7-22(12-17)15(23)13-1-8-24-11-13;3-2(4,5)1(6)7/h1,8-11H,2-7,12H2;(H,6,7).
What are the key properties of [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).