7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H24F3N3O2S — CID 118742469

IUPAC7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C18H23N3S.C2HF3O2/c1-2-8-19-17(4-1)21-9-3-6-18(15-21)7-10-20(14-18)12-16-5-11-22-13-16;3-2(4,5)1(6)7/h1-2,4-5,8,11,13H,3,6-7,9-10,12,14-15H2;(H,6,7)
InChIKeyVUQHOKNUXZCCSV-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.27
Rot. Bonds3

About 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742469) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742469
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C18H23N3S.C2HF3O2/c1-2-8-19-17(4-1)21-9-3-6-18(15-21)7-10-20(14-18)12-16-5-11-22-13-16;3-2(4,5)1(6)7/h1-2,4-5,8,11,13H,3,6-7,9-10,12,14-15H2;(H,6,7)
InChIKeyVUQHOKNUXZCCSV-UHFFFAOYSA-N
XLogP4.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742469) is 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1.
What is the InChIKey of 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VUQHOKNUXZCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S.C2HF3O2/c1-2-8-19-17(4-1)21-9-3-6-18(15-21)7-10-20(14-18)12-16-5-11-22-13-16;3-2(4,5)1(6)7/h1-2,4-5,8,11,13H,3,6-7,9-10,12,14-15H2;(H,6,7).
What are the key properties of 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 427.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).