(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)

C21H20F8N4O6 — CID 155824461

IUPAC(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)
SMILESFc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccc4F)CO3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N4O2.2C2HF3O2/c18-12-8-21-16(22-9-12)23-6-2-4-17(11-23)7-13(10-24-17)25-15-14(19)3-1-5-20-15;2*3-2(4,5)1(6)7/h1,3,5,8-9,13H,2,4,6-7,10-11H2;2*(H,6,7)/t13-,17+;;/m1../s1
InChIKeyMOBBBADBYUGMHX-RNGRVWPKSA-N
MW576.40 g/mol
LogP3.62
Rot. Bonds3

About (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)

(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) (PubChem CID 155824461) has the molecular formula C21H20F8N4O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID155824461
Molecular FormulaC21H20F8N4O6
Molecular Weight576.40 g/mol
Exact Mass576.13
IUPAC Name(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)
SMILESFc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccc4F)CO3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N4O2.2C2HF3O2/c18-12-8-21-16(22-9-12)23-6-2-4-17(11-23)7-13(10-24-17)25-15-14(19)3-1-5-20-15;2*3-2(4,5)1(6)7/h1,3,5,8-9,13H,2,4,6-7,10-11H2;2*(H,6,7)/t13-,17+;;/m1../s1
InChIKeyMOBBBADBYUGMHX-RNGRVWPKSA-N
XLogP3.62
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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) with MolForge

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Related Compounds

(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852021
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837773
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide;2,2,2-trifluoroacetic acid
CID 155830180
[(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-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022408
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97477596
(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
[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
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696569
(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-(pyridin-2-ylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155844223

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is Fc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccc4F)CO3)C2)nc1.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]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOBBBADBYUGMHX-RNGRVWPKSA-N. The full InChI is InChI=1S/C17H18F2N4O2.2C2HF3O2/c18-12-8-21-16(22-9-12)23-6-2-4-17(11-23)7-13(10-24-17)25-15-14(19)3-1-5-20-15;2*3-2(4,5)1(6)7/h1,3,5,8-9,13H,2,4,6-7,10-11H2;2*(H,6,7)/t13-,17+;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 576.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 155824461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).