[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H22BrN5O2 — CID 118876561

IUPAC[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C23H22BrN5O2/c1-14-3-6-17(22-25-9-2-10-26-22)21(28-14)23(30)29-13-15-4-7-18(29)19(11-15)31-20-8-5-16(24)12-27-20/h2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyAXJWQMZNULNQNL-AYOQOUSVSA-N
MW480.37 g/mol
LogP4.08
Rot. Bonds4

About [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118876561) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID118876561
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C23H22BrN5O2/c1-14-3-6-17(22-25-9-2-10-26-22)21(28-14)23(30)29-13-15-4-7-18(29)19(11-15)31-20-8-5-16(24)12-27-20/h2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyAXJWQMZNULNQNL-AYOQOUSVSA-N
XLogP4.08
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876833
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 123403268
[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 175790649
6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 150465809
[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone
CID 126745511
(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896473
[6-methyl-2-(3-methyl-2-pyridinyl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126745695
(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702467
(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
[2-(3-fluoro-2-pyridinyl)-6-methyl-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876948
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 160600004
[(1S,4R,6R)-6-[[5-(difluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876755

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118876561) is [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2ccc(Br)cn2)C3)n1.
What is the InChIKey of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is AXJWQMZNULNQNL-AYOQOUSVSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-14-3-6-17(22-25-9-2-10-26-22)21(28-14)23(30)29-13-15-4-7-18(29)19(11-15)31-20-8-5-16(24)12-27-20/h2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3/t15-,18+,19-/m1/s1.
What are the key properties of [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 480.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).