9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C20H20F3N3O4S — CID 118744317

About 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118744317) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118744317
• Molecular Formula: C20H20F3N3O4S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.11
• IUPAC Name: 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCC2(CCN(c3ccsc3)C2=O)C1
• InChI: InChI=1S/C18H19N3O2S.C2HF3O2/c22-16(14-3-1-7-19-11-14)20-8-2-5-18(13-20)6-9-21(17(18)23)15-4-10-24-12-15;3-2(4,5)1(6)7/h1,3-4,7,10-12H,2,5-6,8-9,13H2;(H,6,7)
• InChIKey: OHKVCMIDLFHFSY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118744317) is 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCC2(CCN(c3ccsc3)C2=O)C1.

What is the InChIKey of 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is OHKVCMIDLFHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2HF3O2/c22-16(14-3-1-7-19-11-14)20-8-2-5-18(13-20)6-9-21(17(18)23)15-4-10-24-12-15;3-2(4,5)1(6)7/h1,3-4,7,10-12H,2,5-6,8-9,13H2;(H,6,7).

What are the key properties of 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).