(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

C24H23FN4O2 — CID 86305852

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1CC2COc1ccccn1
InChIInChI=1S/C24H23FN4O2/c25-20-6-3-5-19(22(20)23-27-11-4-12-28-23)24(30)29-14-16-8-9-18(29)13-17(16)15-31-21-7-1-2-10-26-21/h1-7,10-12,16-18H,8-9,13-15H2
InChIKeyZSDWSLBIMGFAEG-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.00
Rot. Bonds5

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86305852) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86305852
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1CC2COc1ccccn1
InChIInChI=1S/C24H23FN4O2/c25-20-6-3-5-19(22(20)23-27-11-4-12-28-23)24(30)29-14-16-8-9-18(29)13-17(16)15-31-21-7-1-2-10-26-21/h1-7,10-12,16-18H,8-9,13-15H2
InChIKeyZSDWSLBIMGFAEG-UHFFFAOYSA-N
XLogP4.00
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305710
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 86305512
[5-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86305752
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[5-(pyridazin-3-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305853
[(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
(2-ethoxy-6-methyl-3-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412757
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412705
(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
CID 118939562
[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

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86305852) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1CC2COc1ccccn1.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is ZSDWSLBIMGFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-20-6-3-5-19(22(20)23-27-11-4-12-28-23)24(30)29-14-16-8-9-18(29)13-17(16)15-31-21-7-1-2-10-26-21/h1-7,10-12,16-18H,8-9,13-15H2.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 418.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86305852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).