1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C21H24F3N3O4S — CID 155849075

IUPAC1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c23-18(11-15-5-10-25-13-15)22-8-6-19(14-22)12-16(4-9-24-19)21-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-3,5,7,10,13,16H,4,6,8-9,11-12,14H2,(H,20,21);(H,6,7)/t16-,19-;/m1./s1
InChIKeyHYDRIBWFWZRHNL-LJLRIERRSA-N
MW471.50 g/mol
LogP3.58
Rot. Bonds4

About 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849075) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155849075
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.C2HF3O2/c23-18(11-15-5-10-25-13-15)22-8-6-19(14-22)12-16(4-9-24-19)21-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-3,5,7,10,13,16H,4,6,8-9,11-12,14H2,(H,20,21);(H,6,7)/t16-,19-;/m1./s1
InChIKeyHYDRIBWFWZRHNL-LJLRIERRSA-N
XLogP3.58
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846143
(6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693066
3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 131690057
phenyl-[(5S,9S)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124803332
(3,3-difluorocyclobutyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 131690340
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 131689946
(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847801
(2-methylpyrazol-3-yl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477782
1-[(8R)-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-thiophen-3-ylethanone
CID 124793677
(5R,9R)-N-pyridin-2-yl-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97475455
2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 124796402
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 155849075) is 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HYDRIBWFWZRHNL-LJLRIERRSA-N. The full InChI is InChI=1S/C19H23N3O2S.C2HF3O2/c23-18(11-15-5-10-25-13-15)22-8-6-19(14-22)12-16(4-9-24-19)21-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-3,5,7,10,13,16H,4,6,8-9,11-12,14H2,(H,20,21);(H,6,7)/t16-,19-;/m1./s1.
What are the key properties of 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).