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

C23H19F4N5O2 — CID 118876746

IUPAC[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O2/c24-15-10-30-21(31-11-15)20-16(2-1-7-28-20)22(33)32-12-13-3-5-17(32)18(8-13)34-19-6-4-14(9-29-19)23(25,26)27/h1-2,4,6-7,9-11,13,17-18H,3,5,8,12H2/t13-,17+,18-/m1/s1
InChIKeyPGELUIRGFBXBKL-JEBQAFNWSA-N
MW473.43 g/mol
LogP4.16
Rot. Bonds4

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

[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118876746) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID118876746
Molecular FormulaC23H19F4N5O2
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O2/c24-15-10-30-21(31-11-15)20-16(2-1-7-28-20)22(33)32-12-13-3-5-17(32)18(8-13)34-19-6-4-14(9-29-19)23(25,26)27/h1-2,4,6-7,9-11,13,17-18H,3,5,8,12H2/t13-,17+,18-/m1/s1
InChIKeyPGELUIRGFBXBKL-JEBQAFNWSA-N
XLogP4.16
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118876746) is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is PGELUIRGFBXBKL-JEBQAFNWSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c24-15-10-30-21(31-11-15)20-16(2-1-7-28-20)22(33)32-12-13-3-5-17(32)18(8-13)34-19-6-4-14(9-29-19)23(25,26)27/h1-2,4,6-7,9-11,13,17-18H,3,5,8,12H2/t13-,17+,18-/m1/s1.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 473.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).