[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C25H23F4N5O2 — CID 126762404

IUPAC[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C(CF)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C25H23F4N5O2/c1-14-3-6-17(23-30-9-2-10-31-23)22(33-14)24(35)34-18-7-4-15(19(34)12-26)11-20(18)36-21-8-5-16(13-32-21)25(27,28)29/h2-3,5-6,8-10,13,15,18-20H,4,7,11-12H2,1H3
InChIKeyGCZNTXZNRBLYQR-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.67
Rot. Bonds5

About [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 126762404) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID126762404
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Name[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C(CF)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C25H23F4N5O2/c1-14-3-6-17(23-30-9-2-10-31-23)22(33-14)24(35)34-18-7-4-15(19(34)12-26)11-20(18)36-21-8-5-16(13-32-21)25(27,28)29/h2-3,5-6,8-10,13,15,18-20H,4,7,11-12H2,1H3
InChIKeyGCZNTXZNRBLYQR-UHFFFAOYSA-N
XLogP4.67
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 126762404) is [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C(CF)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is GCZNTXZNRBLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-14-3-6-17(23-30-9-2-10-31-23)22(33-14)24(35)34-18-7-4-15(19(34)12-26)11-20(18)36-21-8-5-16(13-32-21)25(27,28)29/h2-3,5-6,8-10,13,15,18-20H,4,7,11-12H2,1H3.
What are the key properties of [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 501.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 126762404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).