(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C21H21F7N2O6S — CID 155837869

IUPAC(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN2O2S.2C2HF3O2/c18-15-2-1-5-19-16(15)22-14-8-17(21-10-14)4-6-20(12-17)9-13-3-7-23-11-13;2*3-2(4,5)1(6)7/h1-3,5,7,11,14H,4,6,8-10,12H2;2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyXNKOUODPMDDJLR-YSEASCLGSA-N
MW562.46 g/mol
LogP4.36
Rot. Bonds4

About (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837869) has the molecular formula C21H21F7N2O6S and a molecular weight of 562.46 g/mol. Its IUPAC name is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837869
Molecular FormulaC21H21F7N2O6S
Molecular Weight562.46 g/mol
Exact Mass562.10
IUPAC Name(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN2O2S.2C2HF3O2/c18-15-2-1-5-19-16(15)22-14-8-17(21-10-14)4-6-20(12-17)9-13-3-7-23-11-13;2*3-2(4,5)1(6)7/h1-3,5,7,11,14H,4,6,8-10,12H2;2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyXNKOUODPMDDJLR-YSEASCLGSA-N
XLogP4.36
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824512
(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155849353
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155825530
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854271
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420082
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695459
(3S)-3-[(3-fluoro-2-pyridinyl)oxy]-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419260
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
[3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842871
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824461
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419620

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155837869) is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1O[C@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XNKOUODPMDDJLR-YSEASCLGSA-N. The full InChI is InChI=1S/C17H19FN2O2S.2C2HF3O2/c18-15-2-1-5-19-16(15)22-14-8-17(21-10-14)4-6-20(12-17)9-13-3-7-23-11-13;2*3-2(4,5)1(6)7/h1-3,5,7,11,14H,4,6,8-10,12H2;2*(H,6,7)/t14-,17+;;/m1../s1.
What are the key properties of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).