1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155854430

IUPAC1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-20-13-14(12-19-20)11-18-15-3-6-17(7-4-15)8-5-16(22)21(17)9-10-23-2;3-2(4,5)1(6)7/h12-13,15,18H,3-11H2,1-2H3;(H,6,7)
InChIKeyKWTSVOKSPQTJGW-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.09
Rot. Bonds6

About 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155854430) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155854430
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-20-13-14(12-19-20)11-18-15-3-6-17(7-4-15)8-5-16(22)21(17)9-10-23-2;3-2(4,5)1(6)7/h12-13,15,18H,3-11H2,1-2H3;(H,6,7)
InChIKeyKWTSVOKSPQTJGW-UHFFFAOYSA-N
XLogP2.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155854430) is 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCC12CCC(NCc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KWTSVOKSPQTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-20-13-14(12-19-20)11-18-15-3-6-17(7-4-15)8-5-16(22)21(17)9-10-23-2;3-2(4,5)1(6)7/h12-13,15,18H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).