[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H26F3N5O3S — CID 118743687

IUPAC[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cscn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-21-11-15(10-20-21)12-22-6-2-18(3-7-22)4-8-23(9-5-18)17(24)16-13-25-14-19-16;3-2(4,5)1(6)7/h10-11,13-14H,2-9,12H2,1H3;(H,6,7)
InChIKeyFYSCSCVJQIZKLI-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.03
Rot. Bonds3

About [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743687) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743687
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cscn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-21-11-15(10-20-21)12-22-6-2-18(3-7-22)4-8-23(9-5-18)17(24)16-13-25-14-19-16;3-2(4,5)1(6)7/h10-11,13-14H,2-9,12H2,1H3;(H,6,7)
InChIKeyFYSCSCVJQIZKLI-UHFFFAOYSA-N
XLogP3.03
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021745
[8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone
CID 97449478
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone
CID 97370689
[9-[(5-methylfuran-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone
CID 97370681
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745246
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
4-ethyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 63125222
N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155826951
[7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131661553
[(5R)-7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97473134

Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118743687) is [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CCN(C(=O)c2cscn2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FYSCSCVJQIZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-21-11-15(10-20-21)12-22-6-2-18(3-7-22)4-8-23(9-5-18)17(24)16-13-25-14-19-16;3-2(4,5)1(6)7/h10-11,13-14H,2-9,12H2,1H3;(H,6,7).
What are the key properties of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).