(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155845554

IUPAC(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCCN(C(=O)c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-2-23(21,22)19-10-7-16(13-19)6-4-9-18(12-16)15(20)14-5-3-8-17-11-14;3-2(4,5)1(6)7/h3,5,8,11H,2,4,6-7,9-10,12-13H2,1H3;(H,6,7)
InChIKeyCWPVJXHFOFPKEU-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.99
Rot. Bonds3

About (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845554) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155845554
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCCN(C(=O)c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-2-23(21,22)19-10-7-16(13-19)6-4-9-18(12-16)15(20)14-5-3-8-17-11-14;3-2(4,5)1(6)7/h3,5,8,11H,2,4,6-7,9-10,12-13H2,1H3;(H,6,7)
InChIKeyCWPVJXHFOFPKEU-UHFFFAOYSA-N
XLogP1.99
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-methylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone
CID 131638627
pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 171672638
2-azaspiro[5.5]undecan-2-yl(pyridin-3-yl)methanone
CID 54582941
[2-(oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155832394
[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 131661981
pyridin-3-yl-[(5S)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97450112
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616
[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone
CID 45195230
pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155859302
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155824786
9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155845554) is (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCCN(C(=O)c3cccnc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CWPVJXHFOFPKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-2-23(21,22)19-10-7-16(13-19)6-4-9-18(12-16)15(20)14-5-3-8-17-11-14;3-2(4,5)1(6)7/h3,5,8,11H,2,4,6-7,9-10,12-13H2,1H3;(H,6,7).
What are the key properties of (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).