2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155865320

IUPAC2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1nccc1N1CCC2(CCN(C(=O)c3cccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c1-19-14(4-8-18-19)21-11-7-17(16(21)23)5-9-20(10-6-17)15(22)13-3-2-12-24-13;3-2(4,5)1(6)7/h2-4,8,12H,5-7,9-11H2,1H3;(H,6,7)
InChIKeyGYZNKPJGKBMMIO-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.77
Rot. Bonds2

About 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155865320) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155865320
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1nccc1N1CCC2(CCN(C(=O)c3cccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c1-19-14(4-8-18-19)21-11-7-17(16(21)23)5-9-20(10-6-17)15(22)13-3-2-12-24-13;3-2(4,5)1(6)7/h2-4,8,12H,5-7,9-11H2,1H3;(H,6,7)
InChIKeyGYZNKPJGKBMMIO-UHFFFAOYSA-N
XLogP2.77
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylpyrazol-3-yl)-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 131680313
2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823920
2-(1-methylpyrazol-4-yl)-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131648158
[3-(2-methylpyrazol-3-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
CID 97410444
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847903
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
2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833316
9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155866496
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
(5R)-2-(2-methoxyethyl)-9-(thiophene-2-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897395
4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155829039
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155865320) is 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1nccc1N1CCC2(CCN(C(=O)c3cccs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GYZNKPJGKBMMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c1-19-14(4-8-18-19)21-11-7-17(16(21)23)5-9-20(10-6-17)15(22)13-3-2-12-24-13;3-2(4,5)1(6)7/h2-4,8,12H,5-7,9-11H2,1H3;(H,6,7).
What are the key properties of 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).