2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5S — CID 171689920

IUPAC2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(Cc4cccs4)C3)C2)c1
InChIInChI=1S/C19H25N3OS.2C2HF3O2/c1-3-17(11-20-6-1)12-21-7-5-19(14-21)15-22(8-9-23-16-19)13-18-4-2-10-24-18;2*3-2(4,5)1(6)7/h1-4,6,10-11H,5,7-9,12-16H2;2*(H,6,7)
InChIKeyANALSIVZSSSFNQ-UHFFFAOYSA-N
MW571.54 g/mol
LogP4.13
Rot. Bonds4

About 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171689920) has the molecular formula C23H27F6N3O5S and a molecular weight of 571.54 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171689920
Molecular FormulaC23H27F6N3O5S
Molecular Weight571.54 g/mol
Exact Mass571.16
IUPAC Name2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(Cc4cccs4)C3)C2)c1
InChIInChI=1S/C19H25N3OS.2C2HF3O2/c1-3-17(11-20-6-1)12-21-7-5-19(14-21)15-22(8-9-23-16-19)13-18-4-2-10-24-18;2*3-2(4,5)1(6)7/h1-4,6,10-11H,5,7-9,12-16H2;2*(H,6,7)
InChIKeyANALSIVZSSSFNQ-UHFFFAOYSA-N
XLogP4.13
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168
10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155834780
3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694675

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171689920) is 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(COCCN(Cc4cccs4)C3)C2)c1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ANALSIVZSSSFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2C2HF3O2/c1-3-17(11-20-6-1)12-21-7-5-19(14-21)15-22(8-9-23-16-19)13-18-4-2-10-24-18;2*3-2(4,5)1(6)7/h1-4,6,10-11H,5,7-9,12-16H2;2*(H,6,7).
What are the key properties of 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171689920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).