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

C22H19ClFN5O2 — CID 140702454

IUPAC[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ncc(Cl)cn1)C2
InChIInChI=1S/C22H19ClFN5O2/c23-14-10-27-22(28-11-14)31-18-9-13-5-6-17(18)29(12-13)21(30)15-3-1-4-16(24)19(15)20-25-7-2-8-26-20/h1-4,7-8,10-11,13,17-18H,5-6,9,12H2
InChIKeyNTOSJJZZNACYHB-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.80
Rot. Bonds4

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

[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 140702454) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID140702454
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ncc(Cl)cn1)C2
InChIInChI=1S/C22H19ClFN5O2/c23-14-10-27-22(28-11-14)31-18-9-13-5-6-17(18)29(12-13)21(30)15-3-1-4-16(24)19(15)20-25-7-2-8-26-20/h1-4,7-8,10-11,13,17-18H,5-6,9,12H2
InChIKeyNTOSJJZZNACYHB-UHFFFAOYSA-N
XLogP3.80
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[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-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702430
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896503
[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
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(5-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 159541182
(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
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
[6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone
CID 126747952
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126745472
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 162093853

Frequently Asked Questions

What is the IUPAC name of [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 140702454) is [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ncc(Cl)cn1)C2.
What is the InChIKey of [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is NTOSJJZZNACYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-14-10-27-22(28-11-14)31-18-9-13-5-6-17(18)29(12-13)21(30)15-3-1-4-16(24)19(15)20-25-7-2-8-26-20/h1-4,7-8,10-11,13,17-18H,5-6,9,12H2.
What are the key properties of [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 439.88 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 140702454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).