(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C17H20F4N2O5 — CID 155867340

IUPAC(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CO[C@]2(CCCN(C(=O)c3ccnc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN2O3.C2HF3O2/c1-20-12-8-15(21-9-12)4-2-6-18(10-15)14(19)11-3-5-17-13(16)7-11;3-2(4,5)1(6)7/h3,5,7,12H,2,4,6,8-10H2,1H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyFYZRYDJKCYLSMR-SBKWZQTDSA-N
MW408.35 g/mol
LogP2.26
Rot. Bonds2

About (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867340) has the molecular formula C17H20F4N2O5 and a molecular weight of 408.35 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155867340
Molecular FormulaC17H20F4N2O5
Molecular Weight408.35 g/mol
Exact Mass408.13
IUPAC Name(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CO[C@]2(CCCN(C(=O)c3ccnc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN2O3.C2HF3O2/c1-20-12-8-15(21-9-12)4-2-6-18(10-15)14(19)11-3-5-17-13(16)7-11;3-2(4,5)1(6)7/h3,5,7,12H,2,4,6,8-10H2,1H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyFYZRYDJKCYLSMR-SBKWZQTDSA-N
XLogP2.26
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3R,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688625
(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419415
[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone
CID 97419649
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840880
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694714
(4-fluoro-2-methylphenyl)-[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97423053
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155831653
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021767
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831753
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022408
2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867340) is (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CO[C@]2(CCCN(C(=O)c3ccnc(F)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FYZRYDJKCYLSMR-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H19FN2O3.C2HF3O2/c1-20-12-8-15(21-9-12)4-2-6-18(10-15)14(19)11-3-5-17-13(16)7-11;3-2(4,5)1(6)7/h3,5,7,12H,2,4,6,8-10H2,1H3;(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).