[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C25H24F2N4O2 — CID 118940632

IUPAC[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(OC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3CF)nc1
InChIInChI=1S/C25H24F2N4O2/c1-15-6-9-22(30-14-15)33-21-12-16-7-8-19(21)31(20(16)13-26)25(32)17-4-2-5-18(27)23(17)24-28-10-3-11-29-24/h2-6,9-11,14,16,19-21H,7-8,12-13H2,1H3
InChIKeyRYHDFBAFFNXCSD-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.40
Rot. Bonds5

About [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118940632) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118940632
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(OC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3CF)nc1
InChIInChI=1S/C25H24F2N4O2/c1-15-6-9-22(30-14-15)33-21-12-16-7-8-19(21)31(20(16)13-26)25(32)17-4-2-5-18(27)23(17)24-28-10-3-11-29-24/h2-6,9-11,14,16,19-21H,7-8,12-13H2,1H3
InChIKeyRYHDFBAFFNXCSD-UHFFFAOYSA-N
XLogP4.40
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126762714
[(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone
CID 140706404
[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118939828
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790688
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411615
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159398093
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 134503558
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118940716
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702394
[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118876552
[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 140702454

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118940632) is [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(OC2CC3CCC2N(C(=O)c2cccc(F)c2-c2ncccn2)C3CF)nc1.
What is the InChIKey of [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is RYHDFBAFFNXCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-15-6-9-22(30-14-15)33-21-12-16-7-8-19(21)31(20(16)13-26)25(32)17-4-2-5-18(27)23(17)24-28-10-3-11-29-24/h2-6,9-11,14,16,19-21H,7-8,12-13H2,1H3.
What are the key properties of [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 450.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118940632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).