6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C21H23F3N4O4S — CID 118743441

IUPAC6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2ccsc2)CC12CCN(Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2S.C2HF3O2/c1-15(24)23-11-18(25)22(17-5-9-26-12-17)14-19(23)6-8-21(13-19)10-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-5,7,9,12H,6,8,10-11,13-14H2,1H3;(H,6,7)
InChIKeyIBMLWAGVKGCWRR-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.62
Rot. Bonds3

About 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118743441) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118743441
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2ccsc2)CC12CCN(Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2S.C2HF3O2/c1-15(24)23-11-18(25)22(17-5-9-26-12-17)14-19(23)6-8-21(13-19)10-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-5,7,9,12H,6,8,10-11,13-14H2,1H3;(H,6,7)
InChIKeyIBMLWAGVKGCWRR-UHFFFAOYSA-N
XLogP2.62
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118743441) is 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC(=O)N(c2ccsc2)CC12CCN(Cc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is IBMLWAGVKGCWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.C2HF3O2/c1-15(24)23-11-18(25)22(17-5-9-26-12-17)14-19(23)6-8-21(13-19)10-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-5,7,9,12H,6,8,10-11,13-14H2,1H3;(H,6,7).
What are the key properties of 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 484.50 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).