[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 155828227

IUPAC[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-22-12-15(10-21-22)13-23-7-2-18(3-8-23)4-9-24(14-18)17(25)16-11-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,10-12H,2-4,7-9,13-14H2,1H3;(H,6,7)
InChIKeyNEIUVBSIFGPUJL-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.97
Rot. Bonds3

About [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828227) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828227
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-22-12-15(10-21-22)13-23-7-2-18(3-8-23)4-9-24(14-18)17(25)16-11-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,10-12H,2-4,7-9,13-14H2,1H3;(H,6,7)
InChIKeyNEIUVBSIFGPUJL-UHFFFAOYSA-N
XLogP1.97
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828227) is [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NEIUVBSIFGPUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-22-12-15(10-21-22)13-23-7-2-18(3-8-23)4-9-24(14-18)17(25)16-11-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,10-12H,2-4,7-9,13-14H2,1H3;(H,6,7).
What are the key properties of [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).