7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C19H18F3N3O4S — CID 155827489

IUPAC7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(c3ccsc3)C2=O)C1
InChIInChI=1S/C17H17N3O2S.C2HF3O2/c21-15(13-2-1-6-18-10-13)19-7-4-17(12-19)5-8-20(16(17)22)14-3-9-23-11-14;3-2(4,5)1(6)7/h1-3,6,9-11H,4-5,7-8,12H2;(H,6,7)
InChIKeyDJALMVUXRFKELB-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.05
Rot. Bonds2

About 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155827489) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155827489
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(c3ccsc3)C2=O)C1
InChIInChI=1S/C17H17N3O2S.C2HF3O2/c21-15(13-2-1-6-18-10-13)19-7-4-17(12-19)5-8-20(16(17)22)14-3-9-23-11-14;3-2(4,5)1(6)7/h1-3,6,9-11H,4-5,7-8,12H2;(H,6,7)
InChIKeyDJALMVUXRFKELB-UHFFFAOYSA-N
XLogP3.05
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744317
7-(pyridazine-4-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118739645
8-benzoyl-2-thiophen-3-yl-2,8-diazaspiro[4.5]decan-1-one
CID 131688555
9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155866496
(5R)-9-(pyridine-4-carbonyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 97490320
2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155855707
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
(5S)-9-(2-methylpyrazole-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 97395746
(5S)-2-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490135
2-phenyl-9-(pyridazine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131638499
[1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155861615
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616

Frequently Asked Questions

What is the IUPAC name of 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155827489) is 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(c3ccsc3)C2=O)C1.
What is the InChIKey of 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DJALMVUXRFKELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S.C2HF3O2/c21-15(13-2-1-6-18-10-13)19-7-4-17(12-19)5-8-20(16(17)22)14-3-9-23-11-14;3-2(4,5)1(6)7/h1-3,6,9-11H,4-5,7-8,12H2;(H,6,7).
What are the key properties of 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).