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

C25H24F3N5O2 — CID 118940702

IUPAC(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C25H24F3N5O2/c1-14-10-18(23-29-8-3-9-30-23)22(32-12-14)24(34)33-15(2)16-4-6-19(33)20(11-16)35-21-7-5-17(13-31-21)25(26,27)28/h3,5,7-10,12-13,15-16,19-20H,4,6,11H2,1-2H3
InChIKeyAMIJUNZPFNMABS-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.72
Rot. Bonds4

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

(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118940702) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID118940702
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
InChIInChI=1S/C25H24F3N5O2/c1-14-10-18(23-29-8-3-9-30-23)22(32-12-14)24(34)33-15(2)16-4-6-19(33)20(11-16)35-21-7-5-17(13-31-21)25(26,27)28/h3,5,7-10,12-13,15-16,19-20H,4,6,11H2,1-2H3
InChIKeyAMIJUNZPFNMABS-UHFFFAOYSA-N
XLogP4.72
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118940702) is (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1.
What is the InChIKey of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is AMIJUNZPFNMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-14-10-18(23-29-8-3-9-30-23)22(32-12-14)24(34)33-15(2)16-4-6-19(33)20(11-16)35-21-7-5-17(13-31-21)25(26,27)28/h3,5,7-10,12-13,15-16,19-20H,4,6,11H2,1-2H3.
What are the key properties of (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 483.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118940702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).