[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H26F6N6O5 — CID 118746669

IUPAC[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CCN(C(=O)c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.2C2HF3O2/c1-22-11-15(9-21-22)12-23-7-2-3-18(13-23)4-8-24(14-18)17(25)16-10-19-5-6-20-16;2*3-2(4,5)1(6)7/h5-6,9-11H,2-4,7-8,12-14H2,1H3;2*(H,6,7)
InChIKeyAMZKZSCOZZYGBO-UHFFFAOYSA-N
MW568.48 g/mol
LogP2.61
Rot. Bonds3

About [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746669) has the molecular formula C22H26F6N6O5 and a molecular weight of 568.48 g/mol. Its IUPAC name is [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746669
Molecular FormulaC22H26F6N6O5
Molecular Weight568.48 g/mol
Exact Mass568.19
IUPAC Name[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CCN(C(=O)c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.2C2HF3O2/c1-22-11-15(9-21-22)12-23-7-2-3-18(13-23)4-8-24(14-18)17(25)16-10-19-5-6-20-16;2*3-2(4,5)1(6)7/h5-6,9-11H,2-4,7-8,12-14H2,1H3;2*(H,6,7)
InChIKeyAMZKZSCOZZYGBO-UHFFFAOYSA-N
XLogP2.61
TPSA141.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746669) is [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(CCN(C(=O)c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AMZKZSCOZZYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.2C2HF3O2/c1-22-11-15(9-21-22)12-23-7-2-3-18(13-23)4-8-24(14-18)17(25)16-10-19-5-6-20-16;2*3-2(4,5)1(6)7/h5-6,9-11H,2-4,7-8,12-14H2,1H3;2*(H,6,7).
What are the key properties of [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).