[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C23H20ClFN4O2 — CID 118876630

IUPAC[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1c(F)cccc1-c1ncccn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(Cl)cn1)C2
InChIInChI=1S/C23H20ClFN4O2/c24-15-6-8-20(28-12-15)31-19-11-14-5-7-18(19)29(13-14)23(30)21-16(3-1-4-17(21)25)22-26-9-2-10-27-22/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2/t14-,18+,19-/m1/s1
InChIKeyNRENRWWRNREHAG-MDASCCDHSA-N
MW438.89 g/mol
LogP4.40
Rot. Bonds4

About [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 118876630) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID118876630
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1c(F)cccc1-c1ncccn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(Cl)cn1)C2
InChIInChI=1S/C23H20ClFN4O2/c24-15-6-8-20(28-12-15)31-19-11-14-5-7-18(19)29(13-14)23(30)21-16(3-1-4-17(21)25)22-26-9-2-10-27-22/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2/t14-,18+,19-/m1/s1
InChIKeyNRENRWWRNREHAG-MDASCCDHSA-N
XLogP4.40
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 118876630) is [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is O=C(c1c(F)cccc1-c1ncccn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(Cl)cn1)C2.
What is the InChIKey of [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is NRENRWWRNREHAG-MDASCCDHSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c24-15-6-8-20(28-12-15)31-19-11-14-5-7-18(19)29(13-14)23(30)21-16(3-1-4-17(21)25)22-26-9-2-10-27-22/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2/t14-,18+,19-/m1/s1.
What are the key properties of [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 438.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118876630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).