2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155831325

IUPAC2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19-13-15(12-18-19)14-20-7-3-4-17(5-8-20)6-9-21(16(17)22)10-11-23-2;3-2(4,5)1(6)7/h12-13H,3-11,14H2,1-2H3;(H,6,7)
InChIKeySKBMBIYZFXMMSD-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.90
Rot. Bonds5

About 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155831325) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155831325
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19-13-15(12-18-19)14-20-7-3-4-17(5-8-20)6-9-21(16(17)22)10-11-23-2;3-2(4,5)1(6)7/h12-13H,3-11,14H2,1-2H3;(H,6,7)
InChIKeySKBMBIYZFXMMSD-UHFFFAOYSA-N
XLogP1.90
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853901
(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155854157
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
N,N-dimethyl-2-[8-[(1-methylpyrazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide
CID 97449772
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508
2-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855059
4-(cyclopropylmethoxymethyl)-2-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863614
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
(5S)-2-(2-methoxyethyl)-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489875
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360452
2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853444

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid (CID 155831325) is 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCCN(Cc3cnn(C)c3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SKBMBIYZFXMMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-19-13-15(12-18-19)14-20-7-3-4-17(5-8-20)6-9-21(16(17)22)10-11-23-2;3-2(4,5)1(6)7/h12-13H,3-11,14H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).