7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 155826705

IUPAC7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-2-22(20,21)18-8-5-15(6-9-18)12-17(14(15)19)11-13-4-3-7-16-10-13;3-2(4,5)1(6)7/h3-4,7,10H,2,5-6,8-9,11-12H2,1H3;(H,6,7)
InChIKeyGWZMDWHLLRXPSN-UHFFFAOYSA-N
MW437.44 g/mol
LogP1.49
Rot. Bonds4

About 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155826705) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155826705
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c1-2-22(20,21)18-8-5-15(6-9-18)12-17(14(15)19)11-13-4-3-7-16-10-13;3-2(4,5)1(6)7/h3-4,7,10H,2,5-6,8-9,11-12H2,1H3;(H,6,7)
InChIKeyGWZMDWHLLRXPSN-UHFFFAOYSA-N
XLogP1.49
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 171692906
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
4-ethylsulfonyl-8-methyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746803
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155826705) is 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is GWZMDWHLLRXPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c1-2-22(20,21)18-8-5-15(6-9-18)12-17(14(15)19)11-13-4-3-7-16-10-13;3-2(4,5)1(6)7/h3-4,7,10H,2,5-6,8-9,11-12H2,1H3;(H,6,7).
What are the key properties of 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).