(6-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 118940701

IUPAC(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C25H24F3N5O2/c1-14-4-7-18(23-29-10-3-11-30-23)22(32-14)24(34)33-15(2)16-5-8-19(33)20(12-16)35-21-9-6-17(13-31-21)25(26,27)28/h3-4,6-7,9-11,13,15-16,19-20H,5,8,12H2,1-2H3
InChIKeyBFDYYZUIZQBUJE-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.72
Rot. Bonds4

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

(6-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 118940701) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is (6-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(6-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 CID118940701
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C25H24F3N5O2/c1-14-4-7-18(23-29-10-3-11-30-23)22(32-14)24(34)33-15(2)16-5-8-19(33)20(12-16)35-21-9-6-17(13-31-21)25(26,27)28/h3-4,6-7,9-11,13,15-16,19-20H,5,8,12H2,1-2H3
InChIKeyBFDYYZUIZQBUJE-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 (6-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 (6-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 118940701) is (6-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 (6-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 (6-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 Cc1ccc(-c2ncccn2)c(C(=O)N2C(C)C3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of (6-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 BFDYYZUIZQBUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-14-4-7-18(23-29-10-3-11-30-23)22(32-14)24(34)33-15(2)16-5-8-19(33)20(12-16)35-21-9-6-17(13-31-21)25(26,27)28/h3-4,6-7,9-11,13,15-16,19-20H,5,8,12H2,1-2H3.
What are the key properties of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(6-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 (6-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 118940701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).