2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C20H20F3N3O4S — CID 118743743

IUPAC2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c22-16(14-4-10-24-12-14)21-9-6-18(13-21)5-8-20(17(18)23)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-4,7,10,12H,5-6,8-9,11,13H2;(H,6,7)
InChIKeyORAUFWKKTBSDPD-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.04
Rot. Bonds3

About 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743743) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743743
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1
InChIInChI=1S/C18H19N3O2S.C2HF3O2/c22-16(14-4-10-24-12-14)21-9-6-18(13-21)5-8-20(17(18)23)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-4,7,10,12H,5-6,8-9,11,13H2;(H,6,7)
InChIKeyORAUFWKKTBSDPD-UHFFFAOYSA-N
XLogP3.04
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118746991
(2S)-N-(pyridin-4-ylmethyl)-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300868
(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300878
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
Pyrrolidin-1-yl-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]methanone
CID 71889150
(3aR,6aR)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507607
2-(2-Pyridinylmethyl)-7-(3-thienylcarbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 118743744
7-(6-Methylpyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118743961
N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide
CID 49715419
then-2-oyl-3Pal-Pro-NHcPent.TFA
CID 53361782
3-oxo-N-(pyridin-3-ylmethyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118743290
1-methyl-N-[7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743739

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 118743743) is 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.
What is the InChIKey of 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ORAUFWKKTBSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C2HF3O2/c22-16(14-4-10-24-12-14)21-9-6-18(13-21)5-8-20(17(18)23)11-15-3-1-2-7-19-15;3-2(4,5)1(6)7/h1-4,7,10,12H,5-6,8-9,11,13H2;(H,6,7).
What are the key properties of 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethyl)-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).