[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone

C24H21F3N4O2 — CID 126762406

IUPAC[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1cccnn1
InChIInChI=1S/C24H21F3N4O2/c1-14-15-11-20(21(12-15)33-22-9-8-16(13-28-22)24(25,26)27)31(14)23(32)18-6-3-2-5-17(18)19-7-4-10-29-30-19/h2-10,13-15,20-21H,11-12H2,1H3
InChIKeyYDSZXIQHLOEHLJ-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.63
Rot. Bonds4

About [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone

[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone (PubChem CID 126762406) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone
PubChem CID126762406
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1cccnn1
InChIInChI=1S/C24H21F3N4O2/c1-14-15-11-20(21(12-15)33-22-9-8-16(13-28-22)24(25,26)27)31(14)23(32)18-6-3-2-5-17(18)19-7-4-10-29-30-19/h2-10,13-15,20-21H,11-12H2,1H3
InChIKeyYDSZXIQHLOEHLJ-UHFFFAOYSA-N
XLogP4.63
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone
CID 118940650
[(1S,3S,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939618
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939524
[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939692
[5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939701
[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
CID 118939394
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939827
[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118951518
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939758
[(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-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118940704
[(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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone?
The IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone (CID 126762406) is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone.
What is the SMILES notation for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone?
The canonical SMILES for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1cccnn1.
What is the InChIKey of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone?
The InChIKey is YDSZXIQHLOEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-14-15-11-20(21(12-15)33-22-9-8-16(13-28-22)24(25,26)27)31(14)23(32)18-6-3-2-5-17(18)19-7-4-10-29-30-19/h2-10,13-15,20-21H,11-12H2,1H3.
What are the key properties of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone?
[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone has a molecular weight of 454.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridazin-3-ylphenyl)methanone is sourced from PubChem (CID 126762406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).