[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H18F4N4O2 — CID 139030979

IUPAC[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILES[2H]C1([2H])[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2
InChIKeyHUKWIAXQBOHZIX-USKNZQBOSA-N
MW460.43 g/mol
LogP4.38
Rot. Bonds4

About [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 139030979) has the molecular formula C23H18F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID139030979
Molecular FormulaC23H18F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILES[2H]C1([2H])[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2
InChIKeyHUKWIAXQBOHZIX-USKNZQBOSA-N
XLogP4.38
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 139030979) is [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is [2H]C1([2H])[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is HUKWIAXQBOHZIX-USKNZQBOSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2.
What are the key properties of [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 460.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-3,3-dideuterio-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 139030979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).