9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155840778

About 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155840778) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155840778
• Molecular Formula: C19H26F3N3O5S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.15
• IUPAC Name: 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3S.C2HF3O2/c1-2-24(22,23)20-10-7-17(8-11-20)6-5-16(21)19(14-17)13-15-4-3-9-18-12-15;3-2(4,5)1(6)7/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3;(H,6,7)
• InChIKey: WUEVULSDTHXFKF-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155840778) is 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is WUEVULSDTHXFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-2-24(22,23)20-10-7-17(8-11-20)6-5-16(21)19(14-17)13-15-4-3-9-18-12-15;3-2(4,5)1(6)7/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3;(H,6,7).

What are the key properties of 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).