6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C19H22F3N5O4S — CID 155824930

IUPAC6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.C2HF3O2/c1-19-10-15(23)22(13-8-18-20(2)9-13)12-17(19)5-6-21(11-17)16(24)14-4-3-7-25-14;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-12H2,1-2H3;(H,6,7)
InChIKeyGALCGFWNBFHUAX-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.68
Rot. Bonds2

About 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155824930) has the molecular formula C19H22F3N5O4S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155824930
Molecular FormulaC19H22F3N5O4S
Molecular Weight473.48 g/mol
Exact Mass473.13
IUPAC Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.C2HF3O2/c1-19-10-15(23)22(13-8-18-20(2)9-13)12-17(19)5-6-21(11-17)16(24)14-4-3-7-25-14;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-12H2,1-2H3;(H,6,7)
InChIKeyGALCGFWNBFHUAX-UHFFFAOYSA-N
XLogP1.68
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843942
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
2-(furan-2-carbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155849366
2-(1-methylpyrazol-4-yl)-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131648158
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373429
2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155862799
2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131679945
6-methyl-9-(1-methylpyrazol-4-yl)-2-(pyrazine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131642956
(5S)-6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496173
2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171687921
2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155862762

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155824930) is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is GALCGFWNBFHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S.C2HF3O2/c1-19-10-15(23)22(13-8-18-20(2)9-13)12-17(19)5-6-21(11-17)16(24)14-4-3-7-25-14;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-12H2,1-2H3;(H,6,7).
What are the key properties of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.48 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).