5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O5S — CID 155861786

IUPAC5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2c(s1)CCC2)N1CC2(CC(OCc3ccncc3)CCO2)C1
InChIInChI=1S/C21H24N2O3S.C2HF3O2/c24-20(19-10-16-2-1-3-18(16)27-19)23-13-21(14-23)11-17(6-9-26-21)25-12-15-4-7-22-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,10,17H,1-3,6,9,11-14H2;(H,6,7)
InChIKeyMKAUHTQWAPOJEK-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.86
Rot. Bonds4

About 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155861786) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155861786
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc2c(s1)CCC2)N1CC2(CC(OCc3ccncc3)CCO2)C1
InChIInChI=1S/C21H24N2O3S.C2HF3O2/c24-20(19-10-16-2-1-3-18(16)27-19)23-13-21(14-23)11-17(6-9-26-21)25-12-15-4-7-22-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,10,17H,1-3,6,9,11-14H2;(H,6,7)
InChIKeyMKAUHTQWAPOJEK-UHFFFAOYSA-N
XLogP3.86
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155866316
(3,5-dimethylphenyl)-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859282
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(8-methoxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131692846
(3,5-dimethylphenyl)-[(8R)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124793361
2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155863822
[(8S)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone
CID 124796510
1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865521
4-methyl-1-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pentan-1-one
CID 131692918
2-(cyclohexen-1-yl)-1-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155861356
(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844967
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
CID 91918097
imidazo[1,2-a]pyridin-3-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 131693115

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155861786) is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2c(s1)CCC2)N1CC2(CC(OCc3ccncc3)CCO2)C1.
What is the InChIKey of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MKAUHTQWAPOJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S.C2HF3O2/c24-20(19-10-16-2-1-3-18(16)27-19)23-13-21(14-23)11-17(6-9-26-21)25-12-15-4-7-22-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,10,17H,1-3,6,9,11-14H2;(H,6,7).
What are the key properties of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 498.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).